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FDU-PB22 structure
FDU-PB22 structure

FDU-PB22

Iupac Name:naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate
CAS No.:1883284-94-3
Molecular Weight:395.433g/mol
1. Names and Identifiers
1.1 Name
FDU-PB22
1.2 Synonyms

1H-Indole-3-carboxylic acid, 1-[(4-fluorophenyl)methyl]-, 1-naphthalenyl ester FDU-AKB48 kf-wang(at)kf-chem.com FDU-PB-22 cas #432023-23-2 FUD-PB22 good supply FDU-PB22 fdupb22 FDU-PB-22 RCEKSVIFQKKFLS-UHFFFAOYSA-N

1.3 CAS No.
1883284-94-3
1.4 CID
119025888
1.5 Molecular Formula
C26H18FNO2 (isomer)
1.6 Inchi
InChI=1S/C26H18FNO2/c27-20-14-12-18(13-15-20)16-28-17-23(22-9-3-4-10-24(22)28)26(29)30-25-11-5-7-19-6-1-2-8-21(19)25/h1-15,17H,16H2
1.7 InChkey
RCEKSVIFQKKFLS-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C=CC=C2OC(=O)C3=CN(C4=CC=CC=C43)CC5=CC=C(C=C5)F
1.9 Isomers Smiles
C1=CC=C2C(=C1)C=CC=C2OC(=O)C3=CN(C4=CC=CC=C43)CC5=CC=C(C=C5)F
2. Properties
3.1 Density
1.21±0.1 g/cm3 (20 oC 760 Torr),
3.2 Solubility
Insuluble (2.3E-6 g/L) (25 oC),
3. Computational chemical data
  • Molecular Weight:395.433g/molg/mol
  • Molecular Formula:C26H18FNO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.4
  • Exact Mass:395.13215698
  • Monoisotopic Mass:395.13215698
  • Complexity:590
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:31.2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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