2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid

C14H17FO4 — CID 69119792

IUPAC2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
SMILESCCCCc1c(F)ccc(C(=O)OCC)c1C(=O)O
InChIInChI=1S/C14H17FO4/c1-3-5-6-9-11(15)8-7-10(12(9)13(16)17)14(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyORHSNIRGAKTWAJ-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.04
Rot. Bonds6

About 2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid

2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid (PubChem CID 69119792) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
PubChem CID69119792
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
SMILESCCCCc1c(F)ccc(C(=O)OCC)c1C(=O)O
InChIInChI=1S/C14H17FO4/c1-3-5-6-9-11(15)8-7-10(12(9)13(16)17)14(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyORHSNIRGAKTWAJ-UHFFFAOYSA-N
XLogP3.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69124985
2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid
CID 69119074
6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 69119830
2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol
CID 158805462
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid
CID 69119210
3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid
CID 69119136
6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid
CID 69119220
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid
CID 172843496
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid?
The IUPAC name of 2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid (CID 69119792) is 2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid.
What is the SMILES notation for 2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid?
The canonical SMILES for 2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid is CCCCc1c(F)ccc(C(=O)OCC)c1C(=O)O.
What is the InChIKey of 2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid?
The InChIKey is ORHSNIRGAKTWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-3-5-6-9-11(15)8-7-10(12(9)13(16)17)14(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid?
2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid has a molecular weight of 268.28 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid is sourced from PubChem (CID 69119792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).