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

C17H16O4 — CID 53227860

IUPAC3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
SMILESCCOC(=O)c1ccc(-c2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C17H16O4/c1-3-21-17(20)13-9-7-12(8-10-13)14-5-4-6-15(11(14)2)16(18)19/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyBZQSIDHVFUMMMY-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.54
Rot. Bonds4

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

3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid (PubChem CID 53227860) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
PubChem CID53227860
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
SMILESCCOC(=O)c1ccc(-c2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C17H16O4/c1-3-21-17(20)13-9-7-12(8-10-13)14-5-4-6-15(11(14)2)16(18)19/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyBZQSIDHVFUMMMY-UHFFFAOYSA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227875
ethyl benzoate;phthalic acid
CID 159584831
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
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
ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
CID 102026387
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
3-(3-ethoxyphenyl)-2-methylbenzoic acid
CID 53226301
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid?
The IUPAC name of 3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid (CID 53227860) is 3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid is CCOC(=O)c1ccc(-c2cccc(C(=O)O)c2C)cc1.
What is the InChIKey of 3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid?
The InChIKey is BZQSIDHVFUMMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-3-21-17(20)13-9-7-12(8-10-13)14-5-4-6-15(11(14)2)16(18)19/h4-10H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid?
3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid is sourced from PubChem (CID 53227860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).