methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate

C21H31ClO2 — CID 10712884

IUPACmethyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(Cl)CCCC2CCCCC2)cc1
InChIInChI=1S/C21H31ClO2/c1-24-21(23)12-6-10-18-13-15-19(16-14-18)20(22)11-5-9-17-7-3-2-4-8-17/h13-17,20H,2-12H2,1H3
InChIKeyJHGHQPZDSSVKLE-UHFFFAOYSA-N
MW350.93 g/mol
LogP6.21
Rot. Bonds9

About methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate

methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate (PubChem CID 10712884) has the molecular formula C21H31ClO2 and a molecular weight of 350.93 g/mol. Its IUPAC name is methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate
PubChem CID10712884
Molecular FormulaC21H31ClO2
Molecular Weight350.93 g/mol
Exact Mass350.20
IUPAC Namemethyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(Cl)CCCC2CCCCC2)cc1
InChIInChI=1S/C21H31ClO2/c1-24-21(23)12-6-10-18-13-15-19(16-14-18)20(22)11-5-9-17-7-3-2-4-8-17/h13-17,20H,2-12H2,1H3
InChIKeyJHGHQPZDSSVKLE-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.93
LogP ≤ 56.21
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

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methyl 4-[4-(1-chlorobutyl)phenyl]butanoate
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methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate
CID 10602029
1-butyl-4-(1-chloro-3-cyclohexylpropyl)benzene
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methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate
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methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
CID 10778043
methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate
CID 23353773
methyl 4-(3-cyclopentylpropylamino)butanoate
CID 106004262
methyl 4-(2-cyclohexylethyl)benzoate
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methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate?
The IUPAC name of methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate (CID 10712884) is methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate?
The canonical SMILES for methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate is COC(=O)CCCc1ccc(C(Cl)CCCC2CCCCC2)cc1.
What is the InChIKey of methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate?
The InChIKey is JHGHQPZDSSVKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClO2/c1-24-21(23)12-6-10-18-13-15-19(16-14-18)20(22)11-5-9-17-7-3-2-4-8-17/h13-17,20H,2-12H2,1H3.
What are the key properties of methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate?
methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate has a molecular weight of 350.93 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate is sourced from PubChem (CID 10712884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).