3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one

C28H31N3O3 — CID 166998297

IUPAC3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCCC(C)OC1=C(C(=O)c2ccccc2)C(c2ccc(C)cc2)N(CCCn2ccnc2)C1=O
InChIInChI=1S/C28H31N3O3/c1-4-21(3)34-27-24(26(32)23-9-6-5-7-10-23)25(22-13-11-20(2)12-14-22)31(28(27)33)17-8-16-30-18-15-29-19-30/h5-7,9-15,18-19,21,25H,4,8,16-17H2,1-3H3
InChIKeyGJJGJSNABBKGCT-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.12
Rot. Bonds10

About 3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one

3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 166998297) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
PubChem CID166998297
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCCC(C)OC1=C(C(=O)c2ccccc2)C(c2ccc(C)cc2)N(CCCn2ccnc2)C1=O
InChIInChI=1S/C28H31N3O3/c1-4-21(3)34-27-24(26(32)23-9-6-5-7-10-23)25(22-13-11-20(2)12-14-22)31(28(27)33)17-8-16-30-18-15-29-19-30/h5-7,9-15,18-19,21,25H,4,8,16-17H2,1-3H3
InChIKeyGJJGJSNABBKGCT-UHFFFAOYSA-N
XLogP5.12
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 71462727
(2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one
CID 167190830
5-(3-imidazol-1-ylpropyl)-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855142
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 18828531
(2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 1112621
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6279788
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5447682
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1155695
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1125614
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 2908340
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 40964827
4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4675106

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one (CID 166998297) is 3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one is CCC(C)OC1=C(C(=O)c2ccccc2)C(c2ccc(C)cc2)N(CCCn2ccnc2)C1=O.
What is the InChIKey of 3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is GJJGJSNABBKGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-4-21(3)34-27-24(26(32)23-9-6-5-7-10-23)25(22-13-11-20(2)12-14-22)31(28(27)33)17-8-16-30-18-15-29-19-30/h5-7,9-15,18-19,21,25H,4,8,16-17H2,1-3H3.
What are the key properties of 3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?
3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 457.57 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 166998297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).