3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid

C19H16N2O4 — CID 2372207

IUPAC3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCOc1ccccc1/C=C(\C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H16N2O4/c1-2-25-17-9-4-3-6-13(17)10-15(12-20)18(22)21-16-8-5-7-14(11-16)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)/b15-10+
InChIKeyDIGUJGMHYHHYQF-XNTDXEJSSA-N
MW336.35 g/mol
LogP3.33
Rot. Bonds6

About 3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid

3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 2372207) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID2372207
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCOc1ccccc1/C=C(\C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H16N2O4/c1-2-25-17-9-4-3-6-13(17)10-15(12-20)18(22)21-16-8-5-7-14(11-16)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)/b15-10+
InChIKeyDIGUJGMHYHHYQF-XNTDXEJSSA-N
XLogP3.33
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 ≤ 53.33
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 3-[[(E)-2-cyano-3-(2-ethoxyphenyl)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

3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816306
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4557211
4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 4004936
3-[[(Z)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 2467233
3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 2467231
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide
CID 126115348
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide
CID 126108559
(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 2372207) is 3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid is CCOc1ccccc1/C=C(\C#N)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is DIGUJGMHYHHYQF-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-25-17-9-4-3-6-13(17)10-15(12-20)18(22)21-16-8-5-7-14(11-16)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)/b15-10+.
What are the key properties of 3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2372207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).