3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid

C15H12ClFO4 — CID 45418727

IUPAC3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C15H12ClFO4/c16-13-9-10(15(18)19)1-6-14(13)21-8-7-20-12-4-2-11(17)3-5-12/h1-6,9H,7-8H2,(H,18,19)
InChIKeyITFNKEOCSBICMK-UHFFFAOYSA-N
MW310.71 g/mol
LogP3.64
Rot. Bonds6

About 3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid

3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid (PubChem CID 45418727) has the molecular formula C15H12ClFO4 and a molecular weight of 310.71 g/mol. Its IUPAC name is 3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
PubChem CID45418727
Molecular FormulaC15H12ClFO4
Molecular Weight310.71 g/mol
Exact Mass310.04
IUPAC Name3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C15H12ClFO4/c16-13-9-10(15(18)19)1-6-14(13)21-8-7-20-12-4-2-11(17)3-5-12/h1-6,9H,7-8H2,(H,18,19)
InChIKeyITFNKEOCSBICMK-UHFFFAOYSA-N
XLogP3.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22683971
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
CID 115573666
3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106449425
methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
CID 112772161
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid (CID 45418727) is 3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid is O=C(O)c1ccc(OCCOc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid?
The InChIKey is ITFNKEOCSBICMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO4/c16-13-9-10(15(18)19)1-6-14(13)21-8-7-20-12-4-2-11(17)3-5-12/h1-6,9H,7-8H2,(H,18,19).
What are the key properties of 3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid?
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid has a molecular weight of 310.71 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 45418727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).