4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid

C23H19N3O3 — CID 126249201

IUPAC4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C23H19N3O3/c1-15-5-8-19(12-16(15)2)25-22(27)18(14-24)13-21-4-3-11-26(21)20-9-6-17(7-10-20)23(28)29/h3-13H,1-2H3,(H,25,27)(H,28,29)/b18-13-
InChIKeyULLKRTDFJQZJQS-AQTBWJFISA-N
MW385.42 g/mol
LogP4.34
Rot. Bonds5

About 4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid

4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid (PubChem CID 126249201) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
PubChem CID126249201
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C23H19N3O3/c1-15-5-8-19(12-16(15)2)25-22(27)18(14-24)13-21-4-3-11-26(21)20-9-6-17(7-10-20)23(28)29/h3-13H,1-2H3,(H,25,27)(H,28,29)/b18-13-
InChIKeyULLKRTDFJQZJQS-AQTBWJFISA-N
XLogP4.34
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.34
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-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid with MolForge

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Related Compounds

(Z)-3-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 126017569
3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 93030749
4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid
CID 47005709
3-[2-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126108172
2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide
CID 3284479
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 5243252
(Z)-N-(4-bromophenyl)-2-cyano-3-(1-phenylpyrrol-2-yl)prop-2-enamide
CID 94842548
3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 6297944
(Z)-2-cyano-3-(1-naphthalen-2-ylpyrrol-2-yl)-N-phenylprop-2-enamide
CID 21374474
3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 3346041
2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 3596079
(E)-N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 1277808

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid (CID 126249201) is 4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid is Cc1ccc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(C(=O)O)cc2)cc1C.
What is the InChIKey of 4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
The InChIKey is ULLKRTDFJQZJQS-AQTBWJFISA-N. The full InChI is InChI=1S/C23H19N3O3/c1-15-5-8-19(12-16(15)2)25-22(27)18(14-24)13-21-4-3-11-26(21)20-9-6-17(7-10-20)23(28)29/h3-13H,1-2H3,(H,25,27)(H,28,29)/b18-13-.
What are the key properties of 4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126249201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).