2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C25H23N3O3 — CID 126212890

IUPAC2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccc3C(=O)O)c2C)c1C
InChIInChI=1S/C25H23N3O3/c1-15-8-7-10-22(17(15)3)27-24(29)20(14-26)13-19-12-16(2)28(18(19)4)23-11-6-5-9-21(23)25(30)31/h5-13H,1-4H3,(H,27,29)(H,30,31)/b20-13-
InChIKeyZWINKBDBAHARJD-MOSHPQCFSA-N
MW413.48 g/mol
LogP4.95
Rot. Bonds5

About 2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 126212890) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID126212890
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccc3C(=O)O)c2C)c1C
InChIInChI=1S/C25H23N3O3/c1-15-8-7-10-22(17(15)3)27-24(29)20(14-26)13-19-12-16(2)28(18(19)4)23-11-6-5-9-21(23)25(30)31/h5-13H,1-4H3,(H,27,29)(H,30,31)/b20-13-
InChIKeyZWINKBDBAHARJD-MOSHPQCFSA-N
XLogP4.95
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3580273
2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1277701
2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 4056707
4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1268964
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126223486
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2208588
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9187595
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782
2-[3-[(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6113552
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3871464
(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 6042169
(Z)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 22778769

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 126212890) is 2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccc3C(=O)O)c2C)c1C.
What is the InChIKey of 2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is ZWINKBDBAHARJD-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-15-8-7-10-22(17(15)3)27-24(29)20(14-26)13-19-12-16(2)28(18(19)4)23-11-6-5-9-21(23)25(30)31/h5-13H,1-4H3,(H,27,29)(H,30,31)/b20-13-.
What are the key properties of 2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 413.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126212890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).