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

C17H16O4 — CID 53227859

IUPAC4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C17H16O4/c1-3-21-17(20)13-6-4-12(5-7-13)15-9-8-14(16(18)19)10-11(15)2/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyQGYCUUFFCRDCKR-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.54
Rot. Bonds4

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

4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid (PubChem CID 53227859) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
PubChem CID53227859
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C17H16O4/c1-3-21-17(20)13-6-4-12(5-7-13)15-9-8-14(16(18)19)10-11(15)2/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyQGYCUUFFCRDCKR-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

4-(4-ethylphenyl)-3-methylbenzoic acid
CID 53225239
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
4-(4-acetylphenyl)-3-methylbenzoic acid
CID 53226031
2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid
CID 53227867
hydroxymethyl 4-(2,4-dimethylphenyl)benzoate
CID 59346362
4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid
CID 53227797
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
CID 53227860
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 4-(2-hydroxyphenyl)-3-methylbenzoate
CID 166940707

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid?
The IUPAC name of 4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid (CID 53227859) is 4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid is CCOC(=O)c1ccc(-c2ccc(C(=O)O)cc2C)cc1.
What is the InChIKey of 4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid?
The InChIKey is QGYCUUFFCRDCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-3-21-17(20)13-6-4-12(5-7-13)15-9-8-14(16(18)19)10-11(15)2/h4-10H,3H2,1-2H3,(H,18,19).
What are the key properties of 4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid?
4-(4-ethoxycarbonylphenyl)-3-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 4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid is sourced from PubChem (CID 53227859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).