3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid

C15H11FO4 — CID 70699869

IUPAC3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid
SMILESO=C(O)Cc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1
InChIInChI=1S/C15H11FO4/c16-13-7-11(6-12(8-13)15(19)20)10-3-1-9(2-4-10)5-14(17)18/h1-4,6-8H,5H2,(H,17,18)(H,19,20)
InChIKeyVNTTWTGOAWBVFW-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.82
Rot. Bonds4

About 3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid

3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid (PubChem CID 70699869) has the molecular formula C15H11FO4 and a molecular weight of 274.25 g/mol. Its IUPAC name is 3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid
PubChem CID70699869
Molecular FormulaC15H11FO4
Molecular Weight274.25 g/mol
Exact Mass274.06
IUPAC Name3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid
SMILESO=C(O)Cc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1
InChIInChI=1S/C15H11FO4/c16-13-7-11(6-12(8-13)15(19)20)10-3-1-9(2-4-10)5-14(17)18/h1-4,6-8H,5H2,(H,17,18)(H,19,20)
InChIKeyVNTTWTGOAWBVFW-UHFFFAOYSA-N
XLogP2.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic 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

2-[4-(3-fluorophenyl)phenyl]acetic acid;methane
CID 67899912
5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid
CID 71093182
3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228260
3-fluoro-5-[4-(N-phenylanilino)phenyl]benzoic acid
CID 122695501
2-[4-(3,5-dichlorophenyl)phenyl]acetic acid
CID 2758083
3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
CID 176800034
3-(4-fluorophenyl)-5-propylbenzoic acid
CID 69063865
2-[4-(3-fluorobenzoyl)phenyl]acetic acid
CID 82120891
calcium;hydride;2-(4-phenylphenyl)acetic acid
CID 174946649
2-[4-[4-(aminomethyl)phenyl]phenyl]acetic acid
CID 1394294
3-fluoro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229065
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid (CID 70699869) is 3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid is O=C(O)Cc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid?
The InChIKey is VNTTWTGOAWBVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO4/c16-13-7-11(6-12(8-13)15(19)20)10-3-1-9(2-4-10)5-14(17)18/h1-4,6-8H,5H2,(H,17,18)(H,19,20).
What are the key properties of 3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid?
3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid has a molecular weight of 274.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 70699869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).