5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid

C15H11Cl2FO3 — CID 118501542

IUPAC5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid
SMILESCc1ccc(OCc2cc(F)c(C(=O)O)cc2Cl)cc1Cl
InChIInChI=1S/C15H11Cl2FO3/c1-8-2-3-10(5-12(8)16)21-7-9-4-14(18)11(15(19)20)6-13(9)17/h2-6H,7H2,1H3,(H,19,20)
InChIKeyARGZYXPDSPLVKV-UHFFFAOYSA-N
MW329.15 g/mol
LogP4.72
Rot. Bonds4

About 5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid

5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid (PubChem CID 118501542) has the molecular formula C15H11Cl2FO3 and a molecular weight of 329.15 g/mol. Its IUPAC name is 5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid
PubChem CID118501542
Molecular FormulaC15H11Cl2FO3
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid
SMILESCc1ccc(OCc2cc(F)c(C(=O)O)cc2Cl)cc1Cl
InChIInChI=1S/C15H11Cl2FO3/c1-8-2-3-10(5-12(8)16)21-7-9-4-14(18)11(15(19)20)6-13(9)17/h2-6H,7H2,1H3,(H,19,20)
InChIKeyARGZYXPDSPLVKV-UHFFFAOYSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184720
2-fluoro-4-[(5-fluoro-2-methylphenyl)methoxy]benzoic acid
CID 107675308
4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid
CID 107675339
5-chloro-2-fluoro-4-[(5-fluoro-2-pyridinyl)oxymethyl]benzoic acid
CID 172564528
2-chloro-5-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 106500719
2-chloro-5-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 90329310
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307
4-fluoro-2-[(4-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 104637832
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
5-[(4-bromo-2-fluorophenyl)methoxy]-2-chlorobenzoic acid
CID 106500714
2-chloro-4-(3-fluoro-4-methylphenoxy)benzoic acid
CID 107171000

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid (CID 118501542) is 5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid is Cc1ccc(OCc2cc(F)c(C(=O)O)cc2Cl)cc1Cl.
What is the InChIKey of 5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid?
The InChIKey is ARGZYXPDSPLVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FO3/c1-8-2-3-10(5-12(8)16)21-7-9-4-14(18)11(15(19)20)6-13(9)17/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid?
5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid has a molecular weight of 329.15 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118501542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).