3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid

C17H16O5 — CID 53227875

IUPAC3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid
SMILESCCOC(=O)c1ccc(-c2cccc(C(=O)O)c2OC)cc1
InChIInChI=1S/C17H16O5/c1-3-22-17(20)12-9-7-11(8-10-12)13-5-4-6-14(16(18)19)15(13)21-2/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyXNMAYKKTHLXCOC-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.24
Rot. Bonds5

About 3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid

3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid (PubChem CID 53227875) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid
PubChem CID53227875
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid
SMILESCCOC(=O)c1ccc(-c2cccc(C(=O)O)c2OC)cc1
InChIInChI=1S/C17H16O5/c1-3-22-17(20)12-9-7-11(8-10-12)13-5-4-6-14(16(18)19)15(13)21-2/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyXNMAYKKTHLXCOC-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

2-methoxy-3-(4-methoxycarbonylphenyl)benzoic acid
CID 53227127
3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
CID 53227860
3-(4-hydroxyphenyl)-2-methoxybenzoic acid
CID 53224993
4-[3-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]benzoic acid
CID 68632003
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
ethyl benzoate;phthalic acid
CID 159584831
2-methoxy-3-(4-methoxy-3-methylphenyl)benzoic acid
CID 53226287
3-[3-(hydroxymethyl)phenyl]-2-methoxybenzoic acid
CID 53225350
3-(3,4-dimethoxyphenyl)-2-methoxybenzoic acid
CID 53227259
2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid
CID 53227867
ethyl 4-(2-phosphanylphenyl)benzoate
CID 22374006
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid?
The IUPAC name of 3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid (CID 53227875) is 3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid.
What is the SMILES notation for 3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid?
The canonical SMILES for 3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid is CCOC(=O)c1ccc(-c2cccc(C(=O)O)c2OC)cc1.
What is the InChIKey of 3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid?
The InChIKey is XNMAYKKTHLXCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-3-22-17(20)12-9-7-11(8-10-12)13-5-4-6-14(16(18)19)15(13)21-2/h4-10H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid?
3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic 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-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid is sourced from PubChem (CID 53227875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).