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

C22H23NO3 — CID 4124709

IUPAC1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C22H23NO3/c1-15(2)13-18(24)19-20(17-11-7-4-8-12-17)23(22(26)21(19)25)14-16-9-5-3-6-10-16/h3-12,15,20,25H,13-14H2,1-2H3
InChIKeyXHIVIPRODQKMOV-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.20
Rot. Bonds6

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

1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one (PubChem CID 4124709) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
PubChem CID4124709
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C22H23NO3/c1-15(2)13-18(24)19-20(17-11-7-4-8-12-17)23(22(26)21(19)25)14-16-9-5-3-6-10-16/h3-12,15,20,25H,13-14H2,1-2H3
InChIKeyXHIVIPRODQKMOV-UHFFFAOYSA-N
XLogP4.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one (CID 4124709) is 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1.
What is the InChIKey of 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one?
The InChIKey is XHIVIPRODQKMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-15(2)13-18(24)19-20(17-11-7-4-8-12-17)23(22(26)21(19)25)14-16-9-5-3-6-10-16/h3-12,15,20,25H,13-14H2,1-2H3.
What are the key properties of 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one?
1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one has a molecular weight of 349.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 4124709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).