3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one

C17H17ClO2 — CID 3059014

IUPAC3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
SMILESCC(C)(C(=O)c1ccccc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO2/c1-17(2,15(19)12-6-4-3-5-7-12)16(20)13-8-10-14(18)11-9-13/h3-11,16,20H,1-2H3
InChIKeyRRXGBJQPEBLUDK-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.28
Rot. Bonds4

About 3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one

3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one (PubChem CID 3059014) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
PubChem CID3059014
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
SMILESCC(C)(C(=O)c1ccccc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO2/c1-17(2,15(19)12-6-4-3-5-7-12)16(20)13-8-10-14(18)11-9-13/h3-11,16,20H,1-2H3
InChIKeyRRXGBJQPEBLUDK-UHFFFAOYSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[(4-Chlorophenyl)methyl]-3-hydroxy-naphthalene-1,4-dione
CID 490355
3-[3-(4-Chlorophenyl)propyl]-4-hydroxynaphthalene-1,2-dione
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2-[(2-Chlorophenyl)-hydroxymethyl]pent-1-en-3-one
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2-[(3-Chlorophenyl)-hydroxymethyl]naphthalene-1,4-dione
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[(3E)-3-[(4-chlorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
CID 122185053

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one (CID 3059014) is 3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one is CC(C)(C(=O)c1ccccc1)C(O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one?
The InChIKey is RRXGBJQPEBLUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-17(2,15(19)12-6-4-3-5-7-12)16(20)13-8-10-14(18)11-9-13/h3-11,16,20H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one?
3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one has a molecular weight of 288.77 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one is sourced from PubChem (CID 3059014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).