3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid

C16H13Cl2FO4 — CID 91682258

IUPAC3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Cl)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C16H13Cl2FO4/c1-2-22-14-6-10(16(20)21)5-13(18)15(14)23-8-9-3-4-11(19)7-12(9)17/h3-7H,2,8H2,1H3,(H,20,21)
InChIKeyWPAZSUOXQYKANV-UHFFFAOYSA-N
MW359.18 g/mol
LogP4.81
Rot. Bonds6

About 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid

3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid (PubChem CID 91682258) has the molecular formula C16H13Cl2FO4 and a molecular weight of 359.18 g/mol. Its IUPAC name is 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
PubChem CID91682258
Molecular FormulaC16H13Cl2FO4
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Cl)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C16H13Cl2FO4/c1-2-22-14-6-10(16(20)21)5-13(18)15(14)23-8-9-3-4-11(19)7-12(9)17/h3-7H,2,8H2,1H3,(H,20,21)
InChIKeyWPAZSUOXQYKANV-UHFFFAOYSA-N
XLogP4.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic 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

prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate
CID 91682255
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride
CID 91682344
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid
CID 8707119
prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate
CID 91682338
methyl 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682249
3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]benzoyl chloride
CID 91682346
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66540522
4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720800
3-chloro-5-ethoxy-4-fluorobenzoic acid
CID 164895505

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid?
The IUPAC name of 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid (CID 91682258) is 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid.
What is the SMILES notation for 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid?
The canonical SMILES for 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid is CCOc1cc(C(=O)O)cc(Cl)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid?
The InChIKey is WPAZSUOXQYKANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FO4/c1-2-22-14-6-10(16(20)21)5-13(18)15(14)23-8-9-3-4-11(19)7-12(9)17/h3-7H,2,8H2,1H3,(H,20,21).
What are the key properties of 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid?
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid has a molecular weight of 359.18 g/mol, XLogP of 4.81, 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-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid is sourced from PubChem (CID 91682258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).