3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid

C16H13FO4 — CID 169449758

IUPAC3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
SMILESCCOC(=O)c1cccc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C16H13FO4/c1-2-21-16(20)13-5-3-4-12(15(18)19)14(13)10-6-8-11(17)9-7-10/h3-9H,2H2,1H3,(H,18,19)
InChIKeyLPKVPTDCFOPVSV-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.37
Rot. Bonds4

About 3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid

3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid (PubChem CID 169449758) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
PubChem CID169449758
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
SMILESCCOC(=O)c1cccc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C16H13FO4/c1-2-21-16(20)13-5-3-4-12(15(18)19)14(13)10-6-8-11(17)9-7-10/h3-9H,2H2,1H3,(H,18,19)
InChIKeyLPKVPTDCFOPVSV-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 169449761
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
CID 169449752
3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid
CID 169449776
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 4-(4-fluorophenyl)-2-hydroxybenzoate
CID 125477835
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 3-amino-2-(4-fluorophenoxy)benzoate
CID 115935610
ethyl 1-(4-fluorophenyl)-6-(hydroxymethyl)indolizine-2-carboxylate
CID 67068218
ethyl 2,3-difluorobenzoate
CID 2761174
diethyl 3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxylate
CID 142563798

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid?
The IUPAC name of 3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid (CID 169449758) is 3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid?
The canonical SMILES for 3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid is CCOC(=O)c1cccc(C(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of 3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid?
The InChIKey is LPKVPTDCFOPVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c1-2-21-16(20)13-5-3-4-12(15(18)19)14(13)10-6-8-11(17)9-7-10/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of 3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid?
3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid has a molecular weight of 288.27 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid is sourced from PubChem (CID 169449758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).