3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid

C15H12Cl2O3 — CID 102670100

IUPAC3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
SMILESCc1cc(OCc2ccc(C(=O)O)cc2Cl)ccc1Cl
InChIInChI=1S/C15H12Cl2O3/c1-9-6-12(4-5-13(9)16)20-8-11-3-2-10(15(18)19)7-14(11)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyORZDQAOCJVAJAO-UHFFFAOYSA-N
MW311.16 g/mol
LogP4.58
Rot. Bonds4

About 3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid

3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid (PubChem CID 102670100) has the molecular formula C15H12Cl2O3 and a molecular weight of 311.16 g/mol. Its IUPAC name is 3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
PubChem CID102670100
Molecular FormulaC15H12Cl2O3
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
SMILESCc1cc(OCc2ccc(C(=O)O)cc2Cl)ccc1Cl
InChIInChI=1S/C15H12Cl2O3/c1-9-6-12(4-5-13(9)16)20-8-11-3-2-10(15(18)19)7-14(11)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyORZDQAOCJVAJAO-UHFFFAOYSA-N
XLogP4.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid
CID 102670114
3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid
CID 102670198
4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854815
4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
CID 63530976
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 3914147
3-[(4-chloro-3-methylphenoxy)methyl]-4-ethylaniline
CID 12526906
4-[(4-ethylphenoxy)methyl]-3-methylbenzoic acid
CID 114485685
3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 102670232

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid (CID 102670100) is 3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid is Cc1cc(OCc2ccc(C(=O)O)cc2Cl)ccc1Cl.
What is the InChIKey of 3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid?
The InChIKey is ORZDQAOCJVAJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O3/c1-9-6-12(4-5-13(9)16)20-8-11-3-2-10(15(18)19)7-14(11)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid?
3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid has a molecular weight of 311.16 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 102670100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).