4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid

C23H15BrFNO3 — CID 124549489

IUPAC4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
SMILESN#C/C(=C/c1cc(Br)ccc1OCc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H15BrFNO3/c24-20-8-9-22(29-14-15-2-1-3-21(25)10-15)18(12-20)11-19(13-26)16-4-6-17(7-5-16)23(27)28/h1-12H,14H2,(H,27,28)/b19-11-
InChIKeyKPWCIJZWSDUFOO-ODLFYWEKSA-N
MW452.28 g/mol
LogP5.93
Rot. Bonds6

About 4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid

4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid (PubChem CID 124549489) has the molecular formula C23H15BrFNO3 and a molecular weight of 452.28 g/mol. Its IUPAC name is 4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
PubChem CID124549489
Molecular FormulaC23H15BrFNO3
Molecular Weight452.28 g/mol
Exact Mass451.02
IUPAC Name4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
SMILESN#C/C(=C/c1cc(Br)ccc1OCc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H15BrFNO3/c24-20-8-9-22(29-14-15-2-1-3-21(25)10-15)18(12-20)11-19(13-26)16-4-6-17(7-5-16)23(27)28/h1-12H,14H2,(H,27,28)/b19-11-
InChIKeyKPWCIJZWSDUFOO-ODLFYWEKSA-N
XLogP5.93
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.28
LogP ≤ 55.93
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

3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
(Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 126053623
2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2971737
4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126398380
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197
(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375298
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379
3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4534083
3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4619439
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652535
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126397910
(E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394600

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid (CID 124549489) is 4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid is N#C/C(=C/c1cc(Br)ccc1OCc1cccc(F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid?
The InChIKey is KPWCIJZWSDUFOO-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H15BrFNO3/c24-20-8-9-22(29-14-15-2-1-3-21(25)10-15)18(12-20)11-19(13-26)16-4-6-17(7-5-16)23(27)28/h1-12H,14H2,(H,27,28)/b19-11-.
What are the key properties of 4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid?
4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid has a molecular weight of 452.28 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid is sourced from PubChem (CID 124549489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).