3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid

C15H10ClFO4 — CID 53228036

IUPAC3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid
SMILESCOC(=O)c1cc(-c2cc(Cl)cc(C(=O)O)c2)ccc1F
InChIInChI=1S/C15H10ClFO4/c1-21-15(20)12-7-8(2-3-13(12)17)9-4-10(14(18)19)6-11(16)5-9/h2-7H,1H3,(H,18,19)
InChIKeyCOOUIEGIAVXYJC-UHFFFAOYSA-N
MW308.69 g/mol
LogP3.63
Rot. Bonds3

About 3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid

3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid (PubChem CID 53228036) has the molecular formula C15H10ClFO4 and a molecular weight of 308.69 g/mol. Its IUPAC name is 3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid
PubChem CID53228036
Molecular FormulaC15H10ClFO4
Molecular Weight308.69 g/mol
Exact Mass308.03
IUPAC Name3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid
SMILESCOC(=O)c1cc(-c2cc(Cl)cc(C(=O)O)c2)ccc1F
InChIInChI=1S/C15H10ClFO4/c1-21-15(20)12-7-8(2-3-13(12)17)9-4-10(14(18)19)6-11(16)5-9/h2-7H,1H3,(H,18,19)
InChIKeyCOOUIEGIAVXYJC-UHFFFAOYSA-N
XLogP3.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)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

3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid
CID 53228476
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
CID 75488137
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361
methyl 2-(3,5-dichlorophenyl)-3-fluorobenzoate
CID 134623804
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
3-chloro-5-(3-methoxyphenyl)benzoic acid
CID 53225426
2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid
CID 53228031
5-(3-fluoro-4-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53224143
3-chloro-5-(6-methoxy-3-pyridinyl)benzoic acid
CID 114020568
3-chloro-5-naphthalen-2-ylbenzoic acid
CID 53226810
3-chloro-5-(2-fluorophenyl)benzoic acid
CID 46314465
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid?
The IUPAC name of 3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid (CID 53228036) is 3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid.
What is the SMILES notation for 3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid?
The canonical SMILES for 3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid is COC(=O)c1cc(-c2cc(Cl)cc(C(=O)O)c2)ccc1F.
What is the InChIKey of 3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid?
The InChIKey is COOUIEGIAVXYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFO4/c1-21-15(20)12-7-8(2-3-13(12)17)9-4-10(14(18)19)6-11(16)5-9/h2-7H,1H3,(H,18,19).
What are the key properties of 3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid?
3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid has a molecular weight of 308.69 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid is sourced from PubChem (CID 53228036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).