2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid

C16H13FO4 — CID 53227867

IUPAC2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(F)cc2C(=O)O)cc1
InChIInChI=1S/C16H13FO4/c1-2-21-16(20)11-5-3-10(4-6-11)13-8-7-12(17)9-14(13)15(18)19/h3-9H,2H2,1H3,(H,18,19)
InChIKeyQQMDLZMMFBIKOM-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.37
Rot. Bonds4

About 2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid

2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid (PubChem CID 53227867) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid
PubChem CID53227867
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(F)cc2C(=O)O)cc1
InChIInChI=1S/C16H13FO4/c1-2-21-16(20)11-5-3-10(4-6-11)13-8-7-12(17)9-14(13)15(18)19/h3-9H,2H2,1H3,(H,18,19)
InChIKeyQQMDLZMMFBIKOM-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

4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
CID 53227860
ethyl 2-(3,4-dichlorophenyl)-5-fluorobenzoate
CID 134623240
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
2-(3,4-diethylphenyl)-5-fluorobenzoic acid
CID 115482491
2-(4-tert-butylphenyl)-5-fluorobenzoic acid
CID 16768740
2-(4-chlorophenyl)-5-fluorobenzoic acid
CID 39232323
2-[4-(dimethylamino)phenyl]-5-fluorobenzoic acid
CID 39232563
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
5-fluoro-2-(3-fluoro-4-methylphenyl)benzoic acid
CID 53225548
5-fluoro-2-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423881

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid (CID 53227867) is 2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid is CCOC(=O)c1ccc(-c2ccc(F)cc2C(=O)O)cc1.
What is the InChIKey of 2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid?
The InChIKey is QQMDLZMMFBIKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c1-2-21-16(20)11-5-3-10(4-6-11)13-8-7-12(17)9-14(13)15(18)19/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of 2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid?
2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic 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 2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid is sourced from PubChem (CID 53227867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).