4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one

C16H15ClO2 — CID 123704596

IUPAC4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
SMILESO=C(c1ccc(O)cc1)C(CCCl)c1ccccc1
InChIInChI=1S/C16H15ClO2/c17-11-10-15(12-4-2-1-3-5-12)16(19)13-6-8-14(18)9-7-13/h1-9,15,18H,10-11H2
InChIKeyROGOPYCMGQSAHJ-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.99
Rot. Bonds5

About 4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one

4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one (PubChem CID 123704596) has the molecular formula C16H15ClO2 and a molecular weight of 274.75 g/mol. Its IUPAC name is 4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
PubChem CID123704596
Molecular FormulaC16H15ClO2
Molecular Weight274.75 g/mol
Exact Mass274.08
IUPAC Name4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
SMILESO=C(c1ccc(O)cc1)C(CCCl)c1ccccc1
InChIInChI=1S/C16H15ClO2/c17-11-10-15(12-4-2-1-3-5-12)16(19)13-6-8-14(18)9-7-13/h1-9,15,18H,10-11H2
InChIKeyROGOPYCMGQSAHJ-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
4-fluoro-1,2-diphenylbutan-1-one
CID 174928566
2,4-dichloro-1-phenylbutan-1-one
CID 19063902
(2S)-2-bromo-1-(4-hydroxyphenyl)-2-phenylethanone
CID 129405100
1-(4-chlorophenyl)-3-hydroxy-2-phenylpropan-1-one
CID 122226240
[4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl hydrogen phosphate
CID 21410696
sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate
CID 23708446
1,2,5,5-tetraphenylpentane-1,4-dione
CID 134096157
3-chloro-2-(4-chlorophenyl)-1-phenylpropan-1-one
CID 70489362
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
1,2-diphenylpentane-1,4-dione
CID 13184730
1-(4-iodophenyl)-2-phenylbutan-1-one
CID 11772471

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one?
The IUPAC name of 4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one (CID 123704596) is 4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one.
What is the SMILES notation for 4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one?
The canonical SMILES for 4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one is O=C(c1ccc(O)cc1)C(CCCl)c1ccccc1.
What is the InChIKey of 4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one?
The InChIKey is ROGOPYCMGQSAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2/c17-11-10-15(12-4-2-1-3-5-12)16(19)13-6-8-14(18)9-7-13/h1-9,15,18H,10-11H2.
What are the key properties of 4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one?
4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one has a molecular weight of 274.75 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one is sourced from PubChem (CID 123704596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).