3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one

C18H22ClNO3 — CID 2875653

IUPAC3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one
SMILESCCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO3/c1-3-4-5-6-11-20-16(13-7-9-14(19)10-8-13)15(12(2)21)17(22)18(20)23/h7-10,16,22H,3-6,11H2,1-2H3
InChIKeyWJNLCANDYKZMSD-UHFFFAOYSA-N
MW335.83 g/mol
LogP4.20
Rot. Bonds7

About 3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one

3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one (PubChem CID 2875653) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one
PubChem CID2875653
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one
SMILESCCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO3/c1-3-4-5-6-11-20-16(13-7-9-14(19)10-8-13)15(12(2)21)17(22)18(20)23/h7-10,16,22H,3-6,11H2,1-2H3
InChIKeyWJNLCANDYKZMSD-UHFFFAOYSA-N
XLogP4.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one (CID 2875653) is 3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one is CCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is WJNLCANDYKZMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-3-4-5-6-11-20-16(13-7-9-14(19)10-8-13)15(12(2)21)17(22)18(20)23/h7-10,16,22H,3-6,11H2,1-2H3.
What are the key properties of 3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one?
3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 335.83 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 2875653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).