2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid

C16H19ClO3 — CID 21454147

IUPAC2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid
SMILESCC(=O)c1cc(C(Cl)C(=O)O)ccc1C1CCCCC1
InChIInChI=1S/C16H19ClO3/c1-10(18)14-9-12(15(17)16(19)20)7-8-13(14)11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3,(H,19,20)
InChIKeyDLOPIFXHGMBWQV-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.30
Rot. Bonds4

About 2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid

2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid (PubChem CID 21454147) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid.

Molecular Properties

Compound Name2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid
PubChem CID21454147
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid
SMILESCC(=O)c1cc(C(Cl)C(=O)O)ccc1C1CCCCC1
InChIInChI=1S/C16H19ClO3/c1-10(18)14-9-12(15(17)16(19)20)7-8-13(14)11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3,(H,19,20)
InChIKeyDLOPIFXHGMBWQV-UHFFFAOYSA-N
XLogP4.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.30
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

2-chloro-2-(4-cyclohexyl-3-methylphenyl)acetic acid
CID 21454143
2-(3-acetyl-4-cyclohexyl-5-iodophenyl)-2-chloroacetic acid
CID 21454169
2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid
CID 54488242
3-(3-chloro-4-cyclohexylphenyl)butanoic acid
CID 21450402
1-(4-cyclohexyl-3-hydroxyphenyl)ethanone
CID 53423517
1-(2-cyclopentyl-4-phenylphenyl)ethanone
CID 134842938
[3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate
CID 70611262
1-(2-chloro-4-cyclohexylphenyl)ethanone
CID 56998261
2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid
CID 82488227
3-(3-cyclohexylphenyl)-2-methylpropanoic acid
CID 115006126
3-(3-cyclohexyl-4-methoxyphenyl)-2-methylpropanoic acid
CID 117442816
5-butan-2-yl-3-cyclohexyl-2-hydroxybenzoic acid
CID 151162451

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid?
The IUPAC name of 2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid (CID 21454147) is 2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid.
What is the SMILES notation for 2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid?
The canonical SMILES for 2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid is CC(=O)c1cc(C(Cl)C(=O)O)ccc1C1CCCCC1.
What is the InChIKey of 2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid?
The InChIKey is DLOPIFXHGMBWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-10(18)14-9-12(15(17)16(19)20)7-8-13(14)11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3,(H,19,20).
What are the key properties of 2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid?
2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid has a molecular weight of 294.78 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4-cyclohexylphenyl)-2-chloroacetic acid is sourced from PubChem (CID 21454147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).