4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid

C16H13FO4 — CID 18476060

IUPAC4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)O)ccc1Cc1ccc(F)cc1
InChIInChI=1S/C16H13FO4/c1-21-16(20)14-9-12(15(18)19)5-4-11(14)8-10-2-6-13(17)7-3-10/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyVLLPKTVTNAVIDS-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.90
Rot. Bonds4

About 4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid

4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid (PubChem CID 18476060) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid
PubChem CID18476060
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)O)ccc1Cc1ccc(F)cc1
InChIInChI=1S/C16H13FO4/c1-21-16(20)14-9-12(15(18)19)5-4-11(14)8-10-2-6-13(17)7-3-10/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyVLLPKTVTNAVIDS-UHFFFAOYSA-N
XLogP2.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
CID 18476032
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid
CID 20510711
4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174441354
methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
CID 18474623
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
3-methoxycarbonyl-4-sulfanylbenzoic acid
CID 91874282
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid (CID 18476060) is 4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid is COC(=O)c1cc(C(=O)O)ccc1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid?
The InChIKey is VLLPKTVTNAVIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c1-21-16(20)14-9-12(15(18)19)5-4-11(14)8-10-2-6-13(17)7-3-10/h2-7,9H,8H2,1H3,(H,18,19).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid?
4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid has a molecular weight of 288.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid is sourced from PubChem (CID 18476060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).