4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one

C28H27NO4 — CID 108712581

IUPAC4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccccc2)C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C28H27NO4/c1-19(2)16-24(30)25-26(29(28(32)27(25)31)22-13-7-4-8-14-22)21-12-9-15-23(17-21)33-18-20-10-5-3-6-11-20/h3-15,17,19,26,31H,16,18H2,1-2H3
InChIKeyHHFCVDMVYDSLDF-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.78
Rot. Bonds8

About 4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one

4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108712581) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
PubChem CID108712581
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccccc2)C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C28H27NO4/c1-19(2)16-24(30)25-26(29(28(32)27(25)31)22-13-7-4-8-14-22)21-12-9-15-23(17-21)33-18-20-10-5-3-6-11-20/h3-15,17,19,26,31H,16,18H2,1-2H3
InChIKeyHHFCVDMVYDSLDF-UHFFFAOYSA-N
XLogP5.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108647473
1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721171
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108666217
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 108712554
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638384
1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108671509
1-(3,5-dichlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681837
ethyl 3-[4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699357
4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108647386
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-phenyl-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108586506

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one (CID 108712581) is 4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(c2ccccc2)C1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is HHFCVDMVYDSLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-19(2)16-24(30)25-26(29(28(32)27(25)31)22-13-7-4-8-14-22)21-12-9-15-23(17-21)33-18-20-10-5-3-6-11-20/h3-15,17,19,26,31H,16,18H2,1-2H3.
What are the key properties of 4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 441.53 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108712581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).