4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

C24H16BrFN2O4 — CID 126078406

IUPAC4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
SMILESN#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H16BrFN2O4/c25-21-12-16(11-18(13-27)23(29)28-20-8-6-19(26)7-9-20)3-10-22(21)32-14-15-1-4-17(5-2-15)24(30)31/h1-12H,14H2,(H,28,29)(H,30,31)/b18-11+
InChIKeyAGSNAVKPMSGKAE-WOJGMQOQSA-N
MW495.30 g/mol
LogP5.41
Rot. Bonds7

About 4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (PubChem CID 126078406) has the molecular formula C24H16BrFN2O4 and a molecular weight of 495.30 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
PubChem CID126078406
Molecular FormulaC24H16BrFN2O4
Molecular Weight495.30 g/mol
Exact Mass494.03
IUPAC Name4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
SMILESN#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H16BrFN2O4/c25-21-12-16(11-18(13-27)23(29)28-20-8-6-19(26)7-9-20)3-10-22(21)32-14-15-1-4-17(5-2-15)24(30)31/h1-12H,14H2,(H,28,29)(H,30,31)/b18-11+
InChIKeyAGSNAVKPMSGKAE-WOJGMQOQSA-N
XLogP5.41
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.30
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21234576
(Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913696
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 5130129
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126227665
(Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124551728
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 94851228
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 126806158
4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126078716
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (CID 126078406) is 4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is N#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The InChIKey is AGSNAVKPMSGKAE-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H16BrFN2O4/c25-21-12-16(11-18(13-27)23(29)28-20-8-6-19(26)7-9-20)3-10-22(21)32-14-15-1-4-17(5-2-15)24(30)31/h1-12H,14H2,(H,28,29)(H,30,31)/b18-11+.
What are the key properties of 4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid has a molecular weight of 495.30 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126078406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).