2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid

C15H19FO4 — CID 69124985

IUPAC2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid
SMILESCCOC(=O)c1ccc(F)c(CC(C)(C)C)c1C(=O)O
InChIInChI=1S/C15H19FO4/c1-5-20-14(19)9-6-7-11(16)10(8-15(2,3)4)12(9)13(17)18/h6-7H,5,8H2,1-4H3,(H,17,18)
InChIKeyOXVDLIPAVWDSKJ-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.29
Rot. Bonds4

About 2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid

2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid (PubChem CID 69124985) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid
PubChem CID69124985
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid
SMILESCCOC(=O)c1ccc(F)c(CC(C)(C)C)c1C(=O)O
InChIInChI=1S/C15H19FO4/c1-5-20-14(19)9-6-7-11(16)10(8-15(2,3)4)12(9)13(17)18/h6-7H,5,8H2,1-4H3,(H,17,18)
InChIKeyOXVDLIPAVWDSKJ-UHFFFAOYSA-N
XLogP3.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid
CID 69119210
2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69119792
6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid
CID 69119220
2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid
CID 69119074
2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol
CID 158805462
3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid
CID 69119136
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 2-bromo-4-fluoro-3-methylbenzoate
CID 131143922
ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate
CID 131266769
6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 69119830
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid?
The IUPAC name of 2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid (CID 69124985) is 2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid?
The canonical SMILES for 2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid is CCOC(=O)c1ccc(F)c(CC(C)(C)C)c1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid?
The InChIKey is OXVDLIPAVWDSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-5-20-14(19)9-6-7-11(16)10(8-15(2,3)4)12(9)13(17)18/h6-7H,5,8H2,1-4H3,(H,17,18).
What are the key properties of 2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid?
2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid has a molecular weight of 282.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid is sourced from PubChem (CID 69124985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).