3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid

C20H18N2O4 — CID 3921297

IUPAC3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCC(C)Oc1ccc(C=C(C#N)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H18N2O4/c1-13(2)26-18-8-6-14(7-9-18)10-16(12-21)19(23)22-17-5-3-4-15(11-17)20(24)25/h3-11,13H,1-2H3,(H,22,23)(H,24,25)
InChIKeyDCERJHIUOBZNLI-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.72
Rot. Bonds6

About 3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid

3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 3921297) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID3921297
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCC(C)Oc1ccc(C=C(C#N)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H18N2O4/c1-13(2)26-18-8-6-14(7-9-18)10-16(12-21)19(23)22-17-5-3-4-15(11-17)20(24)25/h3-11,13H,1-2H3,(H,22,23)(H,24,25)
InChIKeyDCERJHIUOBZNLI-UHFFFAOYSA-N
XLogP3.72
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.72
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-[[2-cyano-3-(4-propan-2-yloxyphenyl)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-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550728
3-[[(Z)-2-cyano-3-(4-methoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816083
(E)-2-cyano-N-(4-propan-2-yloxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 19177133
ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19174970
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19177137
N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2790438

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 3921297) is 3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid is CC(C)Oc1ccc(C=C(C#N)C(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is DCERJHIUOBZNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13(2)26-18-8-6-14(7-9-18)10-16(12-21)19(23)22-17-5-3-4-15(11-17)20(24)25/h3-11,13H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid?
3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 350.37 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 3921297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).