2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one

C16H15ClO — CID 101382183

IUPAC2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one
SMILESCc1ccc(CC(Cl)C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15ClO/c1-12-7-9-13(10-8-12)11-15(17)16(18)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3
InChIKeyIPGPPRRSOUYHCR-UHFFFAOYSA-N
MW258.75 g/mol
LogP4.03
Rot. Bonds4

About 2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one

2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one (PubChem CID 101382183) has the molecular formula C16H15ClO and a molecular weight of 258.75 g/mol. Its IUPAC name is 2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one
PubChem CID101382183
Molecular FormulaC16H15ClO
Molecular Weight258.75 g/mol
Exact Mass258.08
IUPAC Name2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one
SMILESCc1ccc(CC(Cl)C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15ClO/c1-12-7-9-13(10-8-12)11-15(17)16(18)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3
InChIKeyIPGPPRRSOUYHCR-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one?
The IUPAC name of 2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one (CID 101382183) is 2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one?
The canonical SMILES for 2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one is Cc1ccc(CC(Cl)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one?
The InChIKey is IPGPPRRSOUYHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO/c1-12-7-9-13(10-8-12)11-15(17)16(18)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3.
What are the key properties of 2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one?
2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one has a molecular weight of 258.75 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 101382183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).