4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid

C23H16FNO3 — CID 2239404

IUPAC4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid
SMILESN#C/C(=C/c1cccc(OCc2ccccc2F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H16FNO3/c24-22-7-2-1-5-19(22)15-28-21-6-3-4-16(13-21)12-20(14-25)17-8-10-18(11-9-17)23(26)27/h1-13H,15H2,(H,26,27)/b20-12-
InChIKeyBEQCIMXEESHYAZ-NDENLUEZSA-N
MW373.38 g/mol
LogP5.17
Rot. Bonds6

About 4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid

4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 2239404) has the molecular formula C23H16FNO3 and a molecular weight of 373.38 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid
PubChem CID2239404
Molecular FormulaC23H16FNO3
Molecular Weight373.38 g/mol
Exact Mass373.11
IUPAC Name4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid
SMILESN#C/C(=C/c1cccc(OCc2ccccc2F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H16FNO3/c24-22-7-2-1-5-19(22)15-28-21-6-3-4-16(13-21)12-20(14-25)17-8-10-18(11-9-17)23(26)27/h1-13H,15H2,(H,26,27)/b20-12-
InChIKeyBEQCIMXEESHYAZ-NDENLUEZSA-N
XLogP5.17
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
(E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374827
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 4720686
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126205939
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3531228
(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126052125
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22682178
(Z)-2-cyano-3-[3-[(2-cyanophenyl)methoxy]phenyl]prop-2-enamide
CID 56803777

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid (CID 2239404) is 4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid is N#C/C(=C/c1cccc(OCc2ccccc2F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is BEQCIMXEESHYAZ-NDENLUEZSA-N. The full InChI is InChI=1S/C23H16FNO3/c24-22-7-2-1-5-19(22)15-28-21-6-3-4-16(13-21)12-20(14-25)17-8-10-18(11-9-17)23(26)27/h1-13H,15H2,(H,26,27)/b20-12-.
What are the key properties of 4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid?
4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 373.38 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 2239404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).