6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid

C19H21ClO4 — CID 19878772

IUPAC6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
SMILESCc1ccc(OC(CCCCOc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C19H21ClO4/c1-14-5-9-17(10-6-14)24-18(19(21)22)4-2-3-13-23-16-11-7-15(20)8-12-16/h5-12,18H,2-4,13H2,1H3,(H,21,22)
InChIKeyLXVRBJBNRAMCCD-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.73
Rot. Bonds9

About 6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid

6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid (PubChem CID 19878772) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is 6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid.

Molecular Properties

Compound Name6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
PubChem CID19878772
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Name6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
SMILESCc1ccc(OC(CCCCOc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C19H21ClO4/c1-14-5-9-17(10-6-14)24-18(19(21)22)4-2-3-13-23-16-11-7-15(20)8-12-16/h5-12,18H,2-4,13H2,1H3,(H,21,22)
InChIKeyLXVRBJBNRAMCCD-UHFFFAOYSA-N
XLogP4.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.73
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

8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
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
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid?
The IUPAC name of 6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid (CID 19878772) is 6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid.
What is the SMILES notation for 6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid?
The canonical SMILES for 6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid is Cc1ccc(OC(CCCCOc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid?
The InChIKey is LXVRBJBNRAMCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-14-5-9-17(10-6-14)24-18(19(21)22)4-2-3-13-23-16-11-7-15(20)8-12-16/h5-12,18H,2-4,13H2,1H3,(H,21,22).
What are the key properties of 6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid?
6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid has a molecular weight of 348.83 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid is sourced from PubChem (CID 19878772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).