3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one

C25H24ClNO3 — CID 138961600

IUPAC3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(=C(C)O)c1c(C(C)=O)c(C)n(-c2ccc(C)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClNO3/c1-14-6-12-21(13-7-14)27-15(2)22(16(3)28)24(23(17(4)29)18(5)30)25(27)19-8-10-20(26)11-9-19/h6-13,29H,1-5H3
InChIKeyIOZLMCGEXJQXCW-UHFFFAOYSA-N
MW421.92 g/mol
LogP6.50
Rot. Bonds5

About 3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one

3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one (PubChem CID 138961600) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is 3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one
PubChem CID138961600
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(=C(C)O)c1c(C(C)=O)c(C)n(-c2ccc(C)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClNO3/c1-14-6-12-21(13-7-14)27-15(2)22(16(3)28)24(23(17(4)29)18(5)30)25(27)19-8-10-20(26)11-9-19/h6-13,29H,1-5H3
InChIKeyIOZLMCGEXJQXCW-UHFFFAOYSA-N
XLogP6.50
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 71739648
1-[4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone
CID 90983981
2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid
CID 23650324
1-[4-acetyl-1-(4-methoxyphenyl)-5-methyl-2-(4-methylphenyl)pyrrol-3-yl]propan-2-one
CID 138961557
4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
CID 153386590
5-acetyl-4-hydroxy-6-(4-methylphenyl)-1-phenylpyridin-2-one
CID 54691801
(Z)-4-hydroxy-3-[1-(4-methylphenyl)benzimidazol-2-yl]pent-3-en-2-one
CID 177393111
chlorosulfonyl 5-(4-chlorophenyl)-4-ethyl-2-methyl-1-phenylpyrrole-3-carboxylate
CID 91872837
1-[3-acetyl-1-(4-chlorophenyl)-5-hydroxy-2-methylindol-6-yl]ethanone
CID 14920247
1-(4-chlorophenyl)-3-(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 4988708
1-[1-(4-chlorophenyl)-4,6-dimethyl-2-sulfanylidene-3-pyridinyl]ethanone
CID 4195179
1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid
CID 173206138

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one (CID 138961600) is 3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one is CC(=O)C(=C(C)O)c1c(C(C)=O)c(C)n(-c2ccc(C)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one?
The InChIKey is IOZLMCGEXJQXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-14-6-12-21(13-7-14)27-15(2)22(16(3)28)24(23(17(4)29)18(5)30)25(27)19-8-10-20(26)11-9-19/h6-13,29H,1-5H3.
What are the key properties of 3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one?
3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one has a molecular weight of 421.92 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetyl-2-(4-chlorophenyl)-5-methyl-1-(4-methylphenyl)pyrrol-3-yl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 138961600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).