3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid

C15H10ClFO4 — CID 53228476

IUPAC3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid
SMILESCOC(=O)c1ccc(-c2cc(F)cc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C15H10ClFO4/c1-21-15(20)12-3-2-8(7-13(12)16)9-4-10(14(18)19)6-11(17)5-9/h2-7H,1H3,(H,18,19)
InChIKeyMLYZRHMWDQMPDT-UHFFFAOYSA-N
MW308.69 g/mol
LogP3.63
Rot. Bonds3

About 3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid

3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid (PubChem CID 53228476) has the molecular formula C15H10ClFO4 and a molecular weight of 308.69 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid
PubChem CID53228476
Molecular FormulaC15H10ClFO4
Molecular Weight308.69 g/mol
Exact Mass308.03
IUPAC Name3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid
SMILESCOC(=O)c1ccc(-c2cc(F)cc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C15H10ClFO4/c1-21-15(20)12-3-2-8(7-13(12)16)9-4-10(14(18)19)6-11(17)5-9/h2-7H,1H3,(H,18,19)
InChIKeyMLYZRHMWDQMPDT-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

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Related Compounds

methyl 2-chloro-4-(3-fluoro-5-hydroxyphenyl)benzoate
CID 53219725
3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid
CID 53228036
4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228002
methyl 2-chloro-4-(2-fluorophenyl)benzoate
CID 75488279
3-fluoro-5-(2-fluoro-5-methoxycarbonylphenyl)benzoic acid
CID 53227934
methyl 2-fluoro-4-(3-fluoro-5-hydroxyphenyl)benzoate
CID 53219657
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172
methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
CID 142582222
3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228260
methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
CID 67223256
5-(3-fluoro-4-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53224143
4-(4-chloro-3-methoxycarbonylphenyl)-2-hydroxybenzoic acid
CID 53228500

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid?
The IUPAC name of 3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid (CID 53228476) is 3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid is COC(=O)c1ccc(-c2cc(F)cc(C(=O)O)c2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid?
The InChIKey is MLYZRHMWDQMPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFO4/c1-21-15(20)12-3-2-8(7-13(12)16)9-4-10(14(18)19)6-11(17)5-9/h2-7H,1H3,(H,18,19).
What are the key properties of 3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid?
3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic 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-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid is sourced from PubChem (CID 53228476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).