2-(2-chloro-4-phenylphenoxy)hexanoic acid

C18H19ClO3 — CID 54793131

IUPAC2-(2-chloro-4-phenylphenoxy)hexanoic acid
SMILESCCCCC(Oc1ccc(-c2ccccc2)cc1Cl)C(=O)O
InChIInChI=1S/C18H19ClO3/c1-2-3-9-17(18(20)21)22-16-11-10-14(12-15(16)19)13-7-5-4-6-8-13/h4-8,10-12,17H,2-3,9H2,1H3,(H,20,21)
InChIKeyOWAMOSWQRIZZGO-UHFFFAOYSA-N
MW318.80 g/mol
LogP5.03
Rot. Bonds7

About 2-(2-chloro-4-phenylphenoxy)hexanoic acid

2-(2-chloro-4-phenylphenoxy)hexanoic acid (PubChem CID 54793131) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-(2-chloro-4-phenylphenoxy)hexanoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-phenylphenoxy)hexanoic acid
PubChem CID54793131
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name2-(2-chloro-4-phenylphenoxy)hexanoic acid
SMILESCCCCC(Oc1ccc(-c2ccccc2)cc1Cl)C(=O)O
InChIInChI=1S/C18H19ClO3/c1-2-3-9-17(18(20)21)22-16-11-10-14(12-15(16)19)13-7-5-4-6-8-13/h4-8,10-12,17H,2-3,9H2,1H3,(H,20,21)
InChIKeyOWAMOSWQRIZZGO-UHFFFAOYSA-N
XLogP5.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.80
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-phenylphenoxy)pentanoic acid
CID 54792667
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091
(2R)-2-phenoxyhexanoic acid
CID 71401043
2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
CID 15369029
2-(2-propoxyphenoxy)hexanoic acid
CID 113373450
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
2-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid
CID 54793121
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
(2R)-2-(2,3-dimethoxyphenoxy)hexanoic acid
CID 124564878

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-phenylphenoxy)hexanoic acid?
The IUPAC name of 2-(2-chloro-4-phenylphenoxy)hexanoic acid (CID 54793131) is 2-(2-chloro-4-phenylphenoxy)hexanoic acid.
What is the SMILES notation for 2-(2-chloro-4-phenylphenoxy)hexanoic acid?
The canonical SMILES for 2-(2-chloro-4-phenylphenoxy)hexanoic acid is CCCCC(Oc1ccc(-c2ccccc2)cc1Cl)C(=O)O.
What is the InChIKey of 2-(2-chloro-4-phenylphenoxy)hexanoic acid?
The InChIKey is OWAMOSWQRIZZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-2-3-9-17(18(20)21)22-16-11-10-14(12-15(16)19)13-7-5-4-6-8-13/h4-8,10-12,17H,2-3,9H2,1H3,(H,20,21).
What are the key properties of 2-(2-chloro-4-phenylphenoxy)hexanoic acid?
2-(2-chloro-4-phenylphenoxy)hexanoic acid has a molecular weight of 318.80 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-phenylphenoxy)hexanoic acid is sourced from PubChem (CID 54793131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).