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

C24H17ClN2O4 — CID 2875657

IUPAC4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
SMILESN#CC(=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2O4/c25-20-7-9-21(10-8-20)27-23(28)19(14-26)13-16-3-11-22(12-4-16)31-15-17-1-5-18(6-2-17)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)
InChIKeyIIPWYPGNLARBEK-UHFFFAOYSA-N
MW432.86 g/mol
LogP5.16
Rot. Bonds7

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

4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (PubChem CID 2875657) has the molecular formula C24H17ClN2O4 and a molecular weight of 432.86 g/mol. Its IUPAC name is 4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
PubChem CID2875657
Molecular FormulaC24H17ClN2O4
Molecular Weight432.86 g/mol
Exact Mass432.09
IUPAC Name4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
SMILESN#CC(=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2O4/c25-20-7-9-21(10-8-20)27-23(28)19(14-26)13-16-3-11-22(12-4-16)31-15-17-1-5-18(6-2-17)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)
InChIKeyIIPWYPGNLARBEK-UHFFFAOYSA-N
XLogP5.16
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.86
LogP ≤ 55.16
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'}

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Related Compounds

4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 6026563
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 126806158
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6033826
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21234576

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (CID 2875657) is 4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is N#CC(=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The InChIKey is IIPWYPGNLARBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O4/c25-20-7-9-21(10-8-20)27-23(28)19(14-26)13-16-3-11-22(12-4-16)31-15-17-1-5-18(6-2-17)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30).
What are the key properties of 4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid has a molecular weight of 432.86 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 2875657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).