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

C23H15BrFNO3 — CID 3533028

IUPAC4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
SMILESN#CC(=Cc1ccc(OCc2ccccc2F)c(Br)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H15BrFNO3/c24-20-12-15(5-10-22(20)29-14-18-3-1-2-4-21(18)25)11-19(13-26)16-6-8-17(9-7-16)23(27)28/h1-12H,14H2,(H,27,28)
InChIKeyJFFNJUNFYWOMII-UHFFFAOYSA-N
MW452.28 g/mol
LogP5.93
Rot. Bonds6

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

4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid (PubChem CID 3533028) has the molecular formula C23H15BrFNO3 and a molecular weight of 452.28 g/mol. Its IUPAC name is 4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
PubChem CID3533028
Molecular FormulaC23H15BrFNO3
Molecular Weight452.28 g/mol
Exact Mass451.02
IUPAC Name4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
SMILESN#CC(=Cc1ccc(OCc2ccccc2F)c(Br)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H15BrFNO3/c24-20-12-15(5-10-22(20)29-14-18-3-1-2-4-21(18)25)11-19(13-26)16-6-8-17(9-7-16)23(27)28/h1-12H,14H2,(H,27,28)
InChIKeyJFFNJUNFYWOMII-UHFFFAOYSA-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

4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2239404
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374888
2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 21374741
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 1266361
(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126236741
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126205939
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126222254
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3531228
(Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile
CID 2263672
3-bromo-4-[(2,3-difluorophenyl)methoxy]benzoic acid
CID 60711645
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid
CID 126077959

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid (CID 3533028) is 4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid is N#CC(=Cc1ccc(OCc2ccccc2F)c(Br)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid?
The InChIKey is JFFNJUNFYWOMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrFNO3/c24-20-12-15(5-10-22(20)29-14-18-3-1-2-4-21(18)25)11-19(13-26)16-6-8-17(9-7-16)23(27)28/h1-12H,14H2,(H,27,28).
What are the key properties of 4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid?
4-[2-[3-bromo-4-[(2-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-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid is sourced from PubChem (CID 3533028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).