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

C17H16O5 — CID 169449752

IUPAC3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
SMILESCCOC(=O)c1cccc(C(=O)O)c1-c1cccc(OC)c1
InChIInChI=1S/C17H16O5/c1-3-22-17(20)14-9-5-8-13(16(18)19)15(14)11-6-4-7-12(10-11)21-2/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyWUKOOLGNWIJLJD-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.24
Rot. Bonds5

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

3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid (PubChem CID 169449752) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
PubChem CID169449752
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
SMILESCCOC(=O)c1cccc(C(=O)O)c1-c1cccc(OC)c1
InChIInChI=1S/C17H16O5/c1-3-22-17(20)14-9-5-8-13(16(18)19)15(14)11-6-4-7-12(10-11)21-2/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyWUKOOLGNWIJLJD-UHFFFAOYSA-N
XLogP3.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid
CID 169449776
3-methoxy-2-(3-methoxyphenyl)benzoic acid
CID 19594928
3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
CID 169449758
3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 169449761
ethyl 2-amino-5-(3-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 23282732
ethyl 6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490254
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047
ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate
CID 175986706
ethyl 1-(3-methoxyphenyl)-5-methyl-2-phenylpyrrole-3-carboxylate
CID 59324439
ethyl 3-nitro-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633750
ethyl 4-(dimethylamino)-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59517799
ethyl 2,4-dihydroxy-6-(3-methoxyphenyl)benzoate
CID 10779697

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid?
The IUPAC name of 3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid (CID 169449752) is 3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid?
The canonical SMILES for 3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid is CCOC(=O)c1cccc(C(=O)O)c1-c1cccc(OC)c1.
What is the InChIKey of 3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid?
The InChIKey is WUKOOLGNWIJLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-3-22-17(20)14-9-5-8-13(16(18)19)15(14)11-6-4-7-12(10-11)21-2/h4-10H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid?
3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid is sourced from PubChem (CID 169449752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).