3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid

C23H19N3O4 — CID 3346041

IUPAC3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
SMILESCCOc1cccc(NC(=O)C(C#N)=Cc2cccn2-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C23H19N3O4/c1-2-30-21-10-4-7-18(14-21)25-22(27)17(15-24)13-20-9-5-11-26(20)19-8-3-6-16(12-19)23(28)29/h3-14H,2H2,1H3,(H,25,27)(H,28,29)
InChIKeyJRXUBKLLHWGRIG-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.12
Rot. Bonds7

About 3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid

3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid (PubChem CID 3346041) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
PubChem CID3346041
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
SMILESCCOc1cccc(NC(=O)C(C#N)=Cc2cccn2-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C23H19N3O4/c1-2-30-21-10-4-7-18(14-21)25-22(27)17(15-24)13-20-9-5-11-26(20)19-8-3-6-16(12-19)23(28)29/h3-14H,2H2,1H3,(H,25,27)(H,28,29)
InChIKeyJRXUBKLLHWGRIG-UHFFFAOYSA-N
XLogP4.12
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]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

(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 21374534
3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 93030749
3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 6297944
2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 3816290
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
3-[2-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126108172
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208505
4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208157
(Z)-2-cyano-3-(1-naphthalen-2-ylpyrrol-2-yl)-N-phenylprop-2-enamide
CID 21374474
4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126249201
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 2875606

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid (CID 3346041) is 3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid is CCOc1cccc(NC(=O)C(C#N)=Cc2cccn2-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
The InChIKey is JRXUBKLLHWGRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-2-30-21-10-4-7-18(14-21)25-22(27)17(15-24)13-20-9-5-11-26(20)19-8-3-6-16(12-19)23(28)29/h3-14H,2H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid has a molecular weight of 401.42 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 3346041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).