3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid

C17H15FO5 — CID 169449776

IUPAC3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid
SMILESCCOC(=O)c1cccc(C(=O)O)c1-c1ccc(OC)cc1F
InChIInChI=1S/C17H15FO5/c1-3-23-17(21)13-6-4-5-12(16(19)20)15(13)11-8-7-10(22-2)9-14(11)18/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyRHGVVHLWSUBRTB-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.38
Rot. Bonds5

About 3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid

3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid (PubChem CID 169449776) has the molecular formula C17H15FO5 and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid
PubChem CID169449776
Molecular FormulaC17H15FO5
Molecular Weight318.30 g/mol
Exact Mass318.09
IUPAC Name3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid
SMILESCCOC(=O)c1cccc(C(=O)O)c1-c1ccc(OC)cc1F
InChIInChI=1S/C17H15FO5/c1-3-23-17(21)13-6-4-5-12(16(19)20)15(13)11-8-7-10(22-2)9-14(11)18/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyRHGVVHLWSUBRTB-UHFFFAOYSA-N
XLogP3.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
CID 169449752
3-(2-fluoro-4-methoxyphenyl)-2-methylbenzoic acid
CID 53226480
3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
CID 169449758
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 169449761
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
2-(4-butoxy-2-fluorophenyl)benzene-1,3-dicarboxamide
CID 172816845
ethyl 5-(2-fluoro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 42878869
ethyl 5-(2-fluoro-4-methoxyphenyl)-4-methyl-1,2-oxazole-3-carboxylate
CID 123400941
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
ethyl 2,3-difluorobenzoate
CID 2761174

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid?
The IUPAC name of 3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid (CID 169449776) is 3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid?
The canonical SMILES for 3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid is CCOC(=O)c1cccc(C(=O)O)c1-c1ccc(OC)cc1F.
What is the InChIKey of 3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid?
The InChIKey is RHGVVHLWSUBRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO5/c1-3-23-17(21)13-6-4-5-12(16(19)20)15(13)11-8-7-10(22-2)9-14(11)18/h4-9H,3H2,1-2H3,(H,19,20).
What are the key properties of 3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid?
3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid has a molecular weight of 318.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid is sourced from PubChem (CID 169449776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).