2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one

C30H34N2O2 — CID 5184829

IUPAC2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc(C2C=C(Nc3ccc(C)c(C)c3)C(=O)N2c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C30H34N2O2/c1-6-7-16-34-27-14-10-24(11-15-27)29-19-28(31-25-12-8-20(2)22(4)17-25)30(33)32(29)26-13-9-21(3)23(5)18-26/h8-15,17-19,29,31H,6-7,16H2,1-5H3
InChIKeyBENGFHRSFODCDY-UHFFFAOYSA-N
MW454.61 g/mol
LogP7.18
Rot. Bonds8

About 2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one

2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one (PubChem CID 5184829) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one
PubChem CID5184829
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc(C2C=C(Nc3ccc(C)c(C)c3)C(=O)N2c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C30H34N2O2/c1-6-7-16-34-27-14-10-24(11-15-27)29-19-28(31-25-12-8-20(2)22(4)17-25)30(33)32(29)26-13-9-21(3)23(5)18-26/h8-15,17-19,29,31H,6-7,16H2,1-5H3
InChIKeyBENGFHRSFODCDY-UHFFFAOYSA-N
XLogP7.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-butoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-2H-pyrrol-5-one
CID 7046542
(2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one
CID 7046537
(2R)-4-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 124530066
(2R)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 124529529
2-(3,4-dimethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 2865100
4-butoxy-N-[4-[(2R)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125813
4-(4-fluoroanilino)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 2875789
(2R)-4-(4-butylanilino)-1-(4-butylphenyl)-2-(2,4-dimethoxyphenyl)-2H-pyrrol-5-one
CID 26517296
[4-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687817
(4E)-1-(3,4-dimethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108582332
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676892
2-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 6618167

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one (CID 5184829) is 2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C=C(Nc3ccc(C)c(C)c3)C(=O)N2c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one?
The InChIKey is BENGFHRSFODCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-6-7-16-34-27-14-10-24(11-15-27)29-19-28(31-25-12-8-20(2)22(4)17-25)30(33)32(29)26-13-9-21(3)23(5)18-26/h8-15,17-19,29,31H,6-7,16H2,1-5H3.
What are the key properties of 2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one?
2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one has a molecular weight of 454.61 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5184829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).