6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid

C18H17Cl3O3 — CID 69049805

IUPAC6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C18H17Cl3O3/c19-14-7-5-12(10-15(14)20)13-6-8-17(16(21)11-13)24-9-3-1-2-4-18(22)23/h5-8,10-11H,1-4,9H2,(H,22,23)
InChIKeyIBJJATLOFFUUGB-UHFFFAOYSA-N
MW387.69 g/mol
LogP6.34
Rot. Bonds8

About 6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid

6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid (PubChem CID 69049805) has the molecular formula C18H17Cl3O3 and a molecular weight of 387.69 g/mol. Its IUPAC name is 6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid
PubChem CID69049805
Molecular FormulaC18H17Cl3O3
Molecular Weight387.69 g/mol
Exact Mass386.02
IUPAC Name6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C18H17Cl3O3/c19-14-7-5-12(10-15(14)20)13-6-8-17(16(21)11-13)24-9-3-1-2-4-18(22)23/h5-8,10-11H,1-4,9H2,(H,22,23)
InChIKeyIBJJATLOFFUUGB-UHFFFAOYSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.69
LogP ≤ 56.34
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

7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
5-(2-chloro-4-phenylphenoxy)pentan-2-one
CID 62029499
2-chloro-1-(6-chlorohexoxy)-4-phenylbenzene
CID 63499479
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
CID 57447300
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
4-(4-chloronaphthalen-1-yl)oxybutanoic acid
CID 43351513
6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid
CID 22172449
7-(2-bromophenoxy)heptanoic acid
CID 39423766
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid?
The IUPAC name of 6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid (CID 69049805) is 6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid?
The InChIKey is IBJJATLOFFUUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3O3/c19-14-7-5-12(10-15(14)20)13-6-8-17(16(21)11-13)24-9-3-1-2-4-18(22)23/h5-8,10-11H,1-4,9H2,(H,22,23).
What are the key properties of 6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid?
6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid has a molecular weight of 387.69 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(3,4-dichlorophenyl)phenoxy]hexanoic acid is sourced from PubChem (CID 69049805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).