4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid

C19H16N2O4 — CID 126806158

IUPAC4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCOCc1ccc(C=C(C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H16N2O4/c1-25-12-14-4-2-13(3-5-14)10-16(11-20)18(22)21-17-8-6-15(7-9-17)19(23)24/h2-10H,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyBNUZZNGNDPLXHM-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.08
Rot. Bonds6

About 4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid

4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 126806158) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID126806158
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCOCc1ccc(C=C(C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H16N2O4/c1-25-12-14-4-2-13(3-5-14)10-16(11-20)18(22)21-17-8-6-15(7-9-17)19(23)24/h2-10H,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyBNUZZNGNDPLXHM-UHFFFAOYSA-N
XLogP3.08
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.08
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-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3671587
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126071456
4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 5130129
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid (CID 126806158) is 4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid is COCc1ccc(C=C(C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is BNUZZNGNDPLXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-25-12-14-4-2-13(3-5-14)10-16(11-20)18(22)21-17-8-6-15(7-9-17)19(23)24/h2-10H,12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 126806158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).