(2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one

C23H25NO3 — CID 54693615

IUPAC(2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)[C@H](CC(C)C)N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C23H25NO3/c1-15(2)13-20-22(26)21(16(3)25)23(27)24(20)14-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,15,20,26H,13-14H2,1-3H3/t20-/m0/s1
InChIKeyIVVXPYNLOFTUIN-FQEVSTJZSA-N
MW363.46 g/mol
LogP4.51
Rot. Bonds6

About (2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one

(2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one (PubChem CID 54693615) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one
PubChem CID54693615
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)[C@H](CC(C)C)N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C23H25NO3/c1-15(2)13-20-22(26)21(16(3)25)23(27)24(20)14-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,15,20,26H,13-14H2,1-3H3/t20-/m0/s1
InChIKeyIVVXPYNLOFTUIN-FQEVSTJZSA-N
XLogP4.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one (CID 54693615) is (2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one is CC(=O)C1=C(O)[C@H](CC(C)C)N(Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of (2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one?
The InChIKey is IVVXPYNLOFTUIN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25NO3/c1-15(2)13-20-22(26)21(16(3)25)23(27)24(20)14-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,15,20,26H,13-14H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one?
(2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one has a molecular weight of 363.46 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-3-hydroxy-2-(2-methylpropyl)-1-[(4-phenylphenyl)methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 54693615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).