1-chloro-3-(4-phenylphenyl)butan-2-one

C16H15ClO — CID 15676008

IUPAC1-chloro-3-(4-phenylphenyl)butan-2-one
SMILESCC(C(=O)CCl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H15ClO/c1-12(16(18)11-17)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3
InChIKeyQUYWJJAJESBEKP-UHFFFAOYSA-N
MW258.75 g/mol
LogP4.26
Rot. Bonds4

About 1-chloro-3-(4-phenylphenyl)butan-2-one

1-chloro-3-(4-phenylphenyl)butan-2-one (PubChem CID 15676008) has the molecular formula C16H15ClO and a molecular weight of 258.75 g/mol. Its IUPAC name is 1-chloro-3-(4-phenylphenyl)butan-2-one.

Molecular Properties

Compound Name1-chloro-3-(4-phenylphenyl)butan-2-one
PubChem CID15676008
Molecular FormulaC16H15ClO
Molecular Weight258.75 g/mol
Exact Mass258.08
IUPAC Name1-chloro-3-(4-phenylphenyl)butan-2-one
SMILESCC(C(=O)CCl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H15ClO/c1-12(16(18)11-17)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3
InChIKeyQUYWJJAJESBEKP-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-phenylphenyl)butan-2-one
CID 66468835
1-(4-chloropentan-2-yl)-4-phenylbenzene
CID 65453819
5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one
CID 143928439
1-phenyl-4-[4-[1-(4-phenylphenyl)ethyl]phenyl]benzene
CID 174323056
1-phenyl-1-(4-phenylphenyl)propan-2-one
CID 156769575
2-(4-phenylphenyl)propyl carbamate
CID 66715133
(2-oxo-3-phenylbutyl)phosphonic acid
CID 90027390
3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid
CID 57023511
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
CID 19785566
2-chloro-N,N-diethyl-2-(4-phenylphenyl)acetamide
CID 62225537
2-amino-N-methyl-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 91645134
(2R)-2-phenyl-2-(4-phenylphenyl)acetic acid
CID 38989084

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-phenylphenyl)butan-2-one?
The IUPAC name of 1-chloro-3-(4-phenylphenyl)butan-2-one (CID 15676008) is 1-chloro-3-(4-phenylphenyl)butan-2-one.
What is the SMILES notation for 1-chloro-3-(4-phenylphenyl)butan-2-one?
The canonical SMILES for 1-chloro-3-(4-phenylphenyl)butan-2-one is CC(C(=O)CCl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-chloro-3-(4-phenylphenyl)butan-2-one?
The InChIKey is QUYWJJAJESBEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO/c1-12(16(18)11-17)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3.
What are the key properties of 1-chloro-3-(4-phenylphenyl)butan-2-one?
1-chloro-3-(4-phenylphenyl)butan-2-one has a molecular weight of 258.75 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-phenylphenyl)butan-2-one is sourced from PubChem (CID 15676008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).