5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one

C25H21ClO3 — CID 54721563

IUPAC5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
SMILESO=C1OC(c2ccccc2)(c2ccccc2)CC(O)=C1Cc1cccc(CCl)c1
InChIInChI=1S/C25H21ClO3/c26-17-19-9-7-8-18(14-19)15-22-23(27)16-25(29-24(22)28,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,27H,15-17H2
InChIKeyKPSWQEMGIKNSOZ-UHFFFAOYSA-N
MW404.89 g/mol
LogP5.67
Rot. Bonds5

About 5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one

5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one (PubChem CID 54721563) has the molecular formula C25H21ClO3 and a molecular weight of 404.89 g/mol. Its IUPAC name is 5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
PubChem CID54721563
Molecular FormulaC25H21ClO3
Molecular Weight404.89 g/mol
Exact Mass404.12
IUPAC Name5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
SMILESO=C1OC(c2ccccc2)(c2ccccc2)CC(O)=C1Cc1cccc(CCl)c1
InChIInChI=1S/C25H21ClO3/c26-17-19-9-7-8-18(14-19)15-22-23(27)16-25(29-24(22)28,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,27H,15-17H2
InChIKeyKPSWQEMGIKNSOZ-UHFFFAOYSA-N
XLogP5.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The IUPAC name of 5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one (CID 54721563) is 5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one.
What is the SMILES notation for 5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The canonical SMILES for 5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one is O=C1OC(c2ccccc2)(c2ccccc2)CC(O)=C1Cc1cccc(CCl)c1.
What is the InChIKey of 5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The InChIKey is KPSWQEMGIKNSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO3/c26-17-19-9-7-8-18(14-19)15-22-23(27)16-25(29-24(22)28,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,27H,15-17H2.
What are the key properties of 5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one has a molecular weight of 404.89 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(chloromethyl)phenyl]methyl]-4-hydroxy-2,2-diphenyl-3H-pyran-6-one is sourced from PubChem (CID 54721563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).