[1-chloro-1-(4-cyclohexylphenyl)propyl] acetate

C17H23ClO2 — CID 67594889

IUPAC[1-chloro-1-(4-cyclohexylphenyl)propyl] acetate
SMILESCCC(Cl)(OC(C)=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C17H23ClO2/c1-3-17(18,20-13(2)19)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h9-12,14H,3-8H2,1-2H3
InChIKeyWWCLUXJIHFCXRA-UHFFFAOYSA-N
MW294.82 g/mol
LogP5.10
Rot. Bonds4

About [1-chloro-1-(4-cyclohexylphenyl)propyl] acetate

[1-chloro-1-(4-cyclohexylphenyl)propyl] acetate (PubChem CID 67594889) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is [1-chloro-1-(4-cyclohexylphenyl)propyl] acetate.

Molecular Properties

Compound Name[1-chloro-1-(4-cyclohexylphenyl)propyl] acetate
PubChem CID67594889
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name[1-chloro-1-(4-cyclohexylphenyl)propyl] acetate
SMILESCCC(Cl)(OC(C)=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C17H23ClO2/c1-3-17(18,20-13(2)19)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h9-12,14H,3-8H2,1-2H3
InChIKeyWWCLUXJIHFCXRA-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.82
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyclohexylphenyl)-3-methylbutan-2-one
CID 82294466
2-(4-cyclobutylphenyl)butan-2-ol
CID 116505233
1-cyclohexyl-4-(2-hydroperoxypropan-2-yl)benzene
CID 24843348
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
2-(4-cyclohexylphenyl)-2-hydroxy-N-(methoxymethoxy)butanamide
CID 10336195
3-(4-cyclopentylphenyl)-3-methylbutanoic acid
CID 117368480
ethyl 2-[(4-cyclohexylbenzoyl)amino]acetate
CID 60547206
2-[4-(4-cyclohexylphenyl)phenyl]-2-methylpropanoic acid
CID 11522654
ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate
CID 125466918
1-cyclohexyl-4-(1,1-difluoro-2-methylpropyl)benzene
CID 116841385
1-[4-(4-cyclohexylphenoxy)phenyl]propan-1-one
CID 159588283
methyl 2-[(4-cyclopentylbenzoyl)amino]acetate
CID 110487395

Frequently Asked Questions

What is the IUPAC name of [1-chloro-1-(4-cyclohexylphenyl)propyl] acetate?
The IUPAC name of [1-chloro-1-(4-cyclohexylphenyl)propyl] acetate (CID 67594889) is [1-chloro-1-(4-cyclohexylphenyl)propyl] acetate.
What is the SMILES notation for [1-chloro-1-(4-cyclohexylphenyl)propyl] acetate?
The canonical SMILES for [1-chloro-1-(4-cyclohexylphenyl)propyl] acetate is CCC(Cl)(OC(C)=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [1-chloro-1-(4-cyclohexylphenyl)propyl] acetate?
The InChIKey is WWCLUXJIHFCXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-3-17(18,20-13(2)19)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h9-12,14H,3-8H2,1-2H3.
What are the key properties of [1-chloro-1-(4-cyclohexylphenyl)propyl] acetate?
[1-chloro-1-(4-cyclohexylphenyl)propyl] acetate has a molecular weight of 294.82 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-1-(4-cyclohexylphenyl)propyl] acetate is sourced from PubChem (CID 67594889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).