3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid

C15H12ClFO3 — CID 53228147

IUPAC3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)ccc2F)c(Cl)c1
InChIInChI=1S/C15H12ClFO3/c1-2-20-10-4-5-11(13(16)8-10)12-7-9(15(18)19)3-6-14(12)17/h3-8H,2H2,1H3,(H,18,19)
InChIKeyKCKITSRIVJBCSG-UHFFFAOYSA-N
MW294.71 g/mol
LogP4.24
Rot. Bonds4

About 3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid

3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid (PubChem CID 53228147) has the molecular formula C15H12ClFO3 and a molecular weight of 294.71 g/mol. Its IUPAC name is 3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid
PubChem CID53228147
Molecular FormulaC15H12ClFO3
Molecular Weight294.71 g/mol
Exact Mass294.05
IUPAC Name3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)ccc2F)c(Cl)c1
InChIInChI=1S/C15H12ClFO3/c1-2-20-10-4-5-11(13(16)8-10)12-7-9(15(18)19)3-6-14(12)17/h3-8H,2H2,1H3,(H,18,19)
InChIKeyKCKITSRIVJBCSG-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-4-ethoxyphenyl)benzoic acid
CID 53218434
3-(2-chloro-4-ethoxyphenyl)-5-methoxybenzoic acid
CID 53228156
2-(2-chloro-4-ethoxyphenyl)-6-methylbenzoic acid
CID 53228137
4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid
CID 81308229
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027
4-chloro-3-(2-fluoro-5-methylphenyl)benzoic acid
CID 53225503
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
CID 63530976
4-(4-carboxy-2-chlorophenyl)-3-chlorobenzoic acid;dihydrochloride
CID 67933510
3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid
CID 81308236
4-(2-chloro-4-methylphenyl)-3-fluorobenzoic acid
CID 53226619

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid (CID 53228147) is 3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid is CCOc1ccc(-c2cc(C(=O)O)ccc2F)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid?
The InChIKey is KCKITSRIVJBCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO3/c1-2-20-10-4-5-11(13(16)8-10)12-7-9(15(18)19)3-6-14(12)17/h3-8H,2H2,1H3,(H,18,19).
What are the key properties of 3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid?
3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid has a molecular weight of 294.71 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid is sourced from PubChem (CID 53228147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).