(2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one

C30H34N2O2 — CID 7046537

IUPAC(2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc([C@@H]2C=C(Nc3ccc(CC)cc3)C(=O)N2c2ccc(CC)cc2)cc1
InChIInChI=1S/C30H34N2O2/c1-4-7-20-34-27-18-12-24(13-19-27)29-21-28(31-25-14-8-22(5-2)9-15-25)30(33)32(29)26-16-10-23(6-3)11-17-26/h8-19,21,29,31H,4-7,20H2,1-3H3/t29-/m0/s1
InChIKeyVTLOCMNTFPEVAP-LJAQVGFWSA-N
MW454.61 g/mol
LogP7.07
Rot. Bonds10

About (2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one

(2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one (PubChem CID 7046537) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is (2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one
PubChem CID7046537
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name(2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc([C@@H]2C=C(Nc3ccc(CC)cc3)C(=O)N2c2ccc(CC)cc2)cc1
InChIInChI=1S/C30H34N2O2/c1-4-7-20-34-27-18-12-24(13-19-27)29-21-28(31-25-14-8-22(5-2)9-15-25)30(33)32(29)26-16-10-23(6-3)11-17-26/h8-19,21,29,31H,4-7,20H2,1-3H3/t29-/m0/s1
InChIKeyVTLOCMNTFPEVAP-LJAQVGFWSA-N
XLogP7.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 57.07
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
2-(4-butoxyphenyl)-4-(3,4-dimethylanilino)-1-(3,4-dimethylphenyl)-2H-pyrrol-5-one
CID 5184829
(2R)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 124529529
4-(4-fluoroanilino)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 2875789
(2R)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 1075189
(2R)-4-(4-butylanilino)-1-(4-butylphenyl)-2-(2,4-dimethoxyphenyl)-2H-pyrrol-5-one
CID 26517296
1-(4-butoxyphenyl)-2-(4-ethylphenyl)hydrazine
CID 177145678
2-(3,4-dimethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 2865100
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
(2R)-4-(3-chloro-4-methylanilino)-1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 124530066
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one (CID 7046537) is (2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one is CCCCOc1ccc([C@@H]2C=C(Nc3ccc(CC)cc3)C(=O)N2c2ccc(CC)cc2)cc1.
What is the InChIKey of (2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one?
The InChIKey is VTLOCMNTFPEVAP-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-4-7-20-34-27-18-12-24(13-19-27)29-21-28(31-25-14-8-22(5-2)9-15-25)30(33)32(29)26-16-10-23(6-3)11-17-26/h8-19,21,29,31H,4-7,20H2,1-3H3/t29-/m0/s1.
What are the key properties of (2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one?
(2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one has a molecular weight of 454.61 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-butoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7046537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).