4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid

C25H23N3O3 — CID 1268964

IUPAC4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(C(=O)O)cc2C)c1C
InChIInChI=1S/C25H23N3O3/c1-15-7-5-6-8-22(15)27-24(29)21(14-26)13-20-12-17(3)28(18(20)4)23-10-9-19(25(30)31)11-16(23)2/h5-13H,1-4H3,(H,27,29)(H,30,31)/b21-13+
InChIKeyJCGMHKIAPHYZLM-FYJGNVAPSA-N
MW413.48 g/mol
LogP4.95
Rot. Bonds5

About 4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid

4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid (PubChem CID 1268964) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
PubChem CID1268964
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(C(=O)O)cc2C)c1C
InChIInChI=1S/C25H23N3O3/c1-15-7-5-6-8-22(15)27-24(29)21(14-26)13-20-12-17(3)28(18(20)4)23-10-9-19(25(30)31)11-16(23)2/h5-13H,1-4H3,(H,27,29)(H,30,31)/b21-13+
InChIKeyJCGMHKIAPHYZLM-FYJGNVAPSA-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

4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1363712
(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-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126212890
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1350456
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
2-[3-[3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3580273
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2208588
4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 21215975
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 1355147
2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
CID 3708250
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3871464
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid (CID 1268964) is 4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid is Cc1ccccc1NC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(C(=O)O)cc2C)c1C.
What is the InChIKey of 4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?
The InChIKey is JCGMHKIAPHYZLM-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-15-7-5-6-8-22(15)27-24(29)21(14-26)13-20-12-17(3)28(18(20)4)23-10-9-19(25(30)31)11-16(23)2/h5-13H,1-4H3,(H,27,29)(H,30,31)/b21-13+.
What are the key properties of 4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?
4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic 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 4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid is sourced from PubChem (CID 1268964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).