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

C14H9Cl2FO3 — CID 102670243

IUPAC3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C14H9Cl2FO3/c15-11-4-3-10(6-13(11)17)20-7-9-2-1-8(14(18)19)5-12(9)16/h1-6H,7H2,(H,18,19)
InChIKeyRVHWVAYVSNSKAJ-UHFFFAOYSA-N
MW315.13 g/mol
LogP4.41
Rot. Bonds4

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

3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid (PubChem CID 102670243) has the molecular formula C14H9Cl2FO3 and a molecular weight of 315.13 g/mol. Its IUPAC name is 3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
PubChem CID102670243
Molecular FormulaC14H9Cl2FO3
Molecular Weight315.13 g/mol
Exact Mass313.99
IUPAC Name3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C14H9Cl2FO3/c15-11-4-3-10(6-13(11)17)20-7-9-2-1-8(14(18)19)5-12(9)16/h1-6H,7H2,(H,18,19)
InChIKeyRVHWVAYVSNSKAJ-UHFFFAOYSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027
4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
CID 63530976
3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid
CID 102670198
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
4-chloro-3-fluorobenzoic acid
CID 2736536
4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102615075
3-chloro-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102670254
3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid
CID 102670114
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid (CID 102670243) is 3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(Cl)c(F)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid?
The InChIKey is RVHWVAYVSNSKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FO3/c15-11-4-3-10(6-13(11)17)20-7-9-2-1-8(14(18)19)5-12(9)16/h1-6H,7H2,(H,18,19).
What are the key properties of 3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid?
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid has a molecular weight of 315.13 g/mol, XLogP of 4.41, 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-fluorophenoxy)methyl]benzoic acid is sourced from PubChem (CID 102670243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).