3-chloro-4-(2,5-dichlorophenoxy)benzoic acid

C13H7Cl3O3 — CID 63513310

IUPAC3-chloro-4-(2,5-dichlorophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(Cl)ccc2Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl3O3/c14-8-2-3-9(15)12(6-8)19-11-4-1-7(13(17)18)5-10(11)16/h1-6H,(H,17,18)
InChIKeyXIZQHMNBIYNBGD-UHFFFAOYSA-N
MW317.56 g/mol
LogP5.14
Rot. Bonds3

About 3-chloro-4-(2,5-dichlorophenoxy)benzoic acid

3-chloro-4-(2,5-dichlorophenoxy)benzoic acid (PubChem CID 63513310) has the molecular formula C13H7Cl3O3 and a molecular weight of 317.56 g/mol. Its IUPAC name is 3-chloro-4-(2,5-dichlorophenoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2,5-dichlorophenoxy)benzoic acid
PubChem CID63513310
Molecular FormulaC13H7Cl3O3
Molecular Weight317.56 g/mol
Exact Mass315.95
IUPAC Name3-chloro-4-(2,5-dichlorophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(Cl)ccc2Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl3O3/c14-8-2-3-9(15)12(6-8)19-11-4-1-7(13(17)18)5-10(11)16/h1-6H,(H,17,18)
InChIKeyXIZQHMNBIYNBGD-UHFFFAOYSA-N
XLogP5.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-(2,5-dichlorophenoxy)phenyl]ethanone
CID 63533407
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509
3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid
CID 79522906
4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid
CID 83234294
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]ethanone
CID 55222650
3-chloro-4-(4-chloro-2-methoxyphenoxy)benzamide
CID 86084993
3-chloro-4-pyridin-4-yloxybenzoic acid;hydrochloride
CID 54593353
3-chloro-4-(2-ethoxyphenoxy)benzoic acid
CID 63089145
3-chloro-4-(2,5-dichlorophenoxy)benzenesulfonyl chloride
CID 61375214
4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid
CID 104779128
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
4-chloro-3-(5-chloro-2-methoxyphenyl)benzoic acid
CID 53227581

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,5-dichlorophenoxy)benzoic acid?
The IUPAC name of 3-chloro-4-(2,5-dichlorophenoxy)benzoic acid (CID 63513310) is 3-chloro-4-(2,5-dichlorophenoxy)benzoic acid.
What is the SMILES notation for 3-chloro-4-(2,5-dichlorophenoxy)benzoic acid?
The canonical SMILES for 3-chloro-4-(2,5-dichlorophenoxy)benzoic acid is O=C(O)c1ccc(Oc2cc(Cl)ccc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,5-dichlorophenoxy)benzoic acid?
The InChIKey is XIZQHMNBIYNBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3O3/c14-8-2-3-9(15)12(6-8)19-11-4-1-7(13(17)18)5-10(11)16/h1-6H,(H,17,18).
What are the key properties of 3-chloro-4-(2,5-dichlorophenoxy)benzoic acid?
3-chloro-4-(2,5-dichlorophenoxy)benzoic acid has a molecular weight of 317.56 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,5-dichlorophenoxy)benzoic acid is sourced from PubChem (CID 63513310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).