2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid

C18H23ClO3 — CID 143128243

IUPAC2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid
SMILESO=C(O)C(CCOc1ccc(Cl)cc1)CCC1=CCCCC1
InChIInChI=1S/C18H23ClO3/c19-16-8-10-17(11-9-16)22-13-12-15(18(20)21)7-6-14-4-2-1-3-5-14/h4,8-11,15H,1-3,5-7,12-13H2,(H,20,21)
InChIKeyOUADPOYLSBZKPR-UHFFFAOYSA-N
MW322.83 g/mol
LogP5.09
Rot. Bonds8

About 2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid

2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid (PubChem CID 143128243) has the molecular formula C18H23ClO3 and a molecular weight of 322.83 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid
PubChem CID143128243
Molecular FormulaC18H23ClO3
Molecular Weight322.83 g/mol
Exact Mass322.13
IUPAC Name2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid
SMILESO=C(O)C(CCOc1ccc(Cl)cc1)CCC1=CCCCC1
InChIInChI=1S/C18H23ClO3/c19-16-8-10-17(11-9-16)22-13-12-15(18(20)21)7-6-14-4-2-1-3-5-14/h4,8-11,15H,1-3,5-7,12-13H2,(H,20,21)
InChIKeyOUADPOYLSBZKPR-UHFFFAOYSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.83
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 55352111
1-chloro-4-(cyclopenten-1-ylmethoxy)benzene
CID 131001139
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
2-(2-aminoethyl)-4-phenoxybutanoic acid
CID 104680821
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949065
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
2-(3-chloro-4-fluorophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 112778726
(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid
CID 73347301
2-(4-chlorophenoxy)-N-(cyclohexen-1-ylmethyl)butanamide
CID 133207915
3-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 100588830
1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 703714
1-(4-chlorophenyl)-2-(cyclohexen-1-yl)ethanol
CID 116660033

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid (CID 143128243) is 2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid is O=C(O)C(CCOc1ccc(Cl)cc1)CCC1=CCCCC1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid?
The InChIKey is OUADPOYLSBZKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO3/c19-16-8-10-17(11-9-16)22-13-12-15(18(20)21)7-6-14-4-2-1-3-5-14/h4,8-11,15H,1-3,5-7,12-13H2,(H,20,21).
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid?
2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid has a molecular weight of 322.83 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethyl]-4-(cyclohexen-1-yl)butanoic acid is sourced from PubChem (CID 143128243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).