5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid

C17H23ClO3 — CID 43351580

IUPAC5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid
SMILESO=C(O)CCCCOc1ccc(Cl)cc1C1CCCCC1
InChIInChI=1S/C17H23ClO3/c18-14-9-10-16(21-11-5-4-8-17(19)20)15(12-14)13-6-2-1-3-7-13/h9-10,12-13H,1-8,11H2,(H,19,20)
InChIKeyKMVALNJCMWKTSE-UHFFFAOYSA-N
MW310.82 g/mol
LogP5.02
Rot. Bonds7

About 5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid

5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid (PubChem CID 43351580) has the molecular formula C17H23ClO3 and a molecular weight of 310.82 g/mol. Its IUPAC name is 5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid.

Molecular Properties

Compound Name5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid
PubChem CID43351580
Molecular FormulaC17H23ClO3
Molecular Weight310.82 g/mol
Exact Mass310.13
IUPAC Name5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid
SMILESO=C(O)CCCCOc1ccc(Cl)cc1C1CCCCC1
InChIInChI=1S/C17H23ClO3/c18-14-9-10-16(21-11-5-4-8-17(19)20)15(12-14)13-6-2-1-3-7-13/h9-10,12-13H,1-8,11H2,(H,19,20)
InChIKeyKMVALNJCMWKTSE-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.82
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-chloro-2-cyclohexylphenoxy)butanoate
CID 43378258
ethyl 2-(4-chloro-2-cycloheptylphenoxy)acetate
CID 11688175
N-[2-(4-chloro-2-cyclohexylphenoxy)ethyl]propan-2-amine
CID 63517195
3-(4-chloro-2-cyclohexylphenoxy)-2-phenoxypropanoic acid
CID 57264075
potassium (4-chloro-2-cyclohexylphenoxy)methyl-trifluoroboranuide
CID 63703656
4-chloro-2-cyclohexyl-1-methoxybenzene
CID 71228183
7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
CID 57447300
2-(4-chloro-2-cyclohexylphenoxy)-N-(2-hydroxypropyl)acetamide
CID 78887844
1-cyclohexyl-2-(2,4-dichlorophenoxy)ethanone
CID 113220137
2-(4-chloro-2-cyclohexylphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 4789101
2-(4-chloro-2-cyclohexylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 78889023
2-(4-chloro-2-cyclohexylphenoxy)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 55775298

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid?
The IUPAC name of 5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid (CID 43351580) is 5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid.
What is the SMILES notation for 5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid?
The canonical SMILES for 5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid is O=C(O)CCCCOc1ccc(Cl)cc1C1CCCCC1.
What is the InChIKey of 5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid?
The InChIKey is KMVALNJCMWKTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO3/c18-14-9-10-16(21-11-5-4-8-17(19)20)15(12-14)13-6-2-1-3-7-13/h9-10,12-13H,1-8,11H2,(H,19,20).
What are the key properties of 5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid?
5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid has a molecular weight of 310.82 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid is sourced from PubChem (CID 43351580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).