8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid

C21H25ClO4 — CID 19878843

IUPAC8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
SMILESCc1ccc(OC(CCCCCCOc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C21H25ClO4/c1-16-7-11-19(12-8-16)26-20(21(23)24)6-4-2-3-5-15-25-18-13-9-17(22)10-14-18/h7-14,20H,2-6,15H2,1H3,(H,23,24)
InChIKeyPANREXLNLFBXAL-UHFFFAOYSA-N
MW376.88 g/mol
LogP5.51
Rot. Bonds11

About 8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid

8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid (PubChem CID 19878843) has the molecular formula C21H25ClO4 and a molecular weight of 376.88 g/mol. Its IUPAC name is 8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid.

Molecular Properties

Compound Name8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
PubChem CID19878843
Molecular FormulaC21H25ClO4
Molecular Weight376.88 g/mol
Exact Mass376.14
IUPAC Name8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
SMILESCc1ccc(OC(CCCCCCOc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C21H25ClO4/c1-16-7-11-19(12-8-16)26-20(21(23)24)6-4-2-3-5-15-25-18-13-9-17(22)10-14-18/h7-14,20H,2-6,15H2,1H3,(H,23,24)
InChIKeyPANREXLNLFBXAL-UHFFFAOYSA-N
XLogP5.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.88
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid
CID 23181817
(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid
CID 73347301
7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047726
2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
CID 19878783
2-(4-chlorophenoxy)-4-(methylamino)butanoic acid
CID 112518417
2-hydroxy-5-(4-methylphenoxy)pentanoic acid
CID 69033071
6-amino-2-(4-ethoxyphenoxy)hexanoic acid
CID 112745829
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid
CID 19878732
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536865
7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid
CID 67908291

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid?
The IUPAC name of 8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid (CID 19878843) is 8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid.
What is the SMILES notation for 8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid?
The canonical SMILES for 8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid is Cc1ccc(OC(CCCCCCOc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid?
The InChIKey is PANREXLNLFBXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO4/c1-16-7-11-19(12-8-16)26-20(21(23)24)6-4-2-3-5-15-25-18-13-9-17(22)10-14-18/h7-14,20H,2-6,15H2,1H3,(H,23,24).
What are the key properties of 8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid?
8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid has a molecular weight of 376.88 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid is sourced from PubChem (CID 19878843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).