methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate

C17H23ClO3 — CID 43378258

IUPACmethyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(Cl)cc1C1CCCCC1
InChIInChI=1S/C17H23ClO3/c1-20-17(19)8-5-11-21-16-10-9-14(18)12-15(16)13-6-3-2-4-7-13/h9-10,12-13H,2-8,11H2,1H3
InChIKeyFEWAXOODPAYLOY-UHFFFAOYSA-N
MW310.82 g/mol
LogP4.72
Rot. Bonds6

About methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate

methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate (PubChem CID 43378258) has the molecular formula C17H23ClO3 and a molecular weight of 310.82 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate
PubChem CID43378258
Molecular FormulaC17H23ClO3
Molecular Weight310.82 g/mol
Exact Mass310.13
IUPAC Namemethyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(Cl)cc1C1CCCCC1
InChIInChI=1S/C17H23ClO3/c1-20-17(19)8-5-11-21-16-10-9-14(18)12-15(16)13-6-3-2-4-7-13/h9-10,12-13H,2-8,11H2,1H3
InChIKeyFEWAXOODPAYLOY-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid
CID 43351580
ethyl 2-(4-chloro-2-cycloheptylphenoxy)acetate
CID 11688175
N-[2-(4-chloro-2-cyclohexylphenoxy)ethyl]propan-2-amine
CID 63517195
4-chloro-2-cyclohexyl-1-methoxybenzene
CID 71228183
2-(4-chloro-2-cyclohexylphenoxy)-N-(2-hydroxypropyl)acetamide
CID 78887844
4-(4-chloro-2-methylphenoxy)-N-cycloheptylbutanamide
CID 4248767
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
methyl 2-(4-chloro-2-cyclopropylphenyl)acetate
CID 174254257
2-(4-chloro-2-cyclohexylphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 4789101
2-(4-chloro-2-cyclohexylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 2117470
potassium (4-chloro-2-cyclohexylphenoxy)methyl-trifluoroboranuide
CID 63703656
methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
CID 114323041

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate?
The IUPAC name of methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate (CID 43378258) is methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate.
What is the SMILES notation for methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate?
The canonical SMILES for methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate is COC(=O)CCCOc1ccc(Cl)cc1C1CCCCC1.
What is the InChIKey of methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate?
The InChIKey is FEWAXOODPAYLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO3/c1-20-17(19)8-5-11-21-16-10-9-14(18)12-15(16)13-6-3-2-4-7-13/h9-10,12-13H,2-8,11H2,1H3.
What are the key properties of methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate?
methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate has a molecular weight of 310.82 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate is sourced from PubChem (CID 43378258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).