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Home> Hot Product Listed S   > SCHEMBL3434911
4727-31-5 structure

SCHEMBL3434911

Iupac Name:2-[(4-phenylphenyl)carbamoyl]benzoic acid
CAS No.:4727-31-5
Molecular Weight:317.344
Molecular Formula:C8H9BRN2O (isomer)
Names and Identifiers
Synonyms

thiourea, n-(2-hydroxypropyl)-n-methyl-

Inchi
InChI=1S/C20H15NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,21,22)(H,23,24)
InChkey
SLUINPGXGFUMLL-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 4727-31-5 EC: SCHEMBL3434911 ·ECHA C&L Inventory for CAS: CAS: 4727-31-5 EC: SCHEMBL3434911
Computational chemical data
  • Molecular Weight:317.344g/mol
  • Molecular Formula:C8H9BRN2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.2
  • Exact Mass:317.105
  • Monoisotopic Mass:317.105
  • Complexity:436
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:66.4A^2
  • Heavy Atom Count:24
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQCAAADAiBmAAwyILAAgCI AiXSWACCAAAlAgAIiAEAbMgIJjLAlZGEcQhk1AHI2Ye/yOCOiAAAAAAQAAAQAAAAACAAAAAAAAAA AA==
 
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