4-ethoxycarbonyl-2,5-difluorobenzoic acid

C10H8F2O4 — CID 22961761

IUPAC4-ethoxycarbonyl-2,5-difluorobenzoic acid
SMILESCCOC(=O)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C10H8F2O4/c1-2-16-10(15)6-4-7(11)5(9(13)14)3-8(6)12/h3-4H,2H2,1H3,(H,13,14)
InChIKeyGOYUXXAZAONBOF-UHFFFAOYSA-N
MW230.17 g/mol
LogP1.84
Rot. Bonds3

About 4-ethoxycarbonyl-2,5-difluorobenzoic acid

4-ethoxycarbonyl-2,5-difluorobenzoic acid (PubChem CID 22961761) has the molecular formula C10H8F2O4 and a molecular weight of 230.17 g/mol. Its IUPAC name is 4-ethoxycarbonyl-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-2,5-difluorobenzoic acid
PubChem CID22961761
Molecular FormulaC10H8F2O4
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name4-ethoxycarbonyl-2,5-difluorobenzoic acid
SMILESCCOC(=O)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C10H8F2O4/c1-2-16-10(15)6-4-7(11)5(9(13)14)3-8(6)12/h3-4H,2H2,1H3,(H,13,14)
InChIKeyGOYUXXAZAONBOF-UHFFFAOYSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
2-(4-ethoxycarbonyl-2,5-difluorophenyl)acetic acid
CID 10444484
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-2,5-difluorobenzoic acid?
The IUPAC name of 4-ethoxycarbonyl-2,5-difluorobenzoic acid (CID 22961761) is 4-ethoxycarbonyl-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-ethoxycarbonyl-2,5-difluorobenzoic acid?
The canonical SMILES for 4-ethoxycarbonyl-2,5-difluorobenzoic acid is CCOC(=O)c1cc(F)c(C(=O)O)cc1F.
What is the InChIKey of 4-ethoxycarbonyl-2,5-difluorobenzoic acid?
The InChIKey is GOYUXXAZAONBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O4/c1-2-16-10(15)6-4-7(11)5(9(13)14)3-8(6)12/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 4-ethoxycarbonyl-2,5-difluorobenzoic acid?
4-ethoxycarbonyl-2,5-difluorobenzoic acid has a molecular weight of 230.17 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-2,5-difluorobenzoic acid is sourced from PubChem (CID 22961761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).