2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid

C20H16O8 — CID 58264604

IUPAC2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
SMILESCCOC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C(C)=O)c2)cc1C(=O)O
InChIInChI=1S/C20H16O8/c1-3-28-20(27)14-7-5-12(9-16(14)19(25)26)17(22)11-4-6-13(18(23)24)15(8-11)10(2)21/h4-9H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyJALRXNZQGOGVTJ-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.69
Rot. Bonds7

About 2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid

2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid (PubChem CID 58264604) has the molecular formula C20H16O8 and a molecular weight of 384.34 g/mol. Its IUPAC name is 2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid.

Molecular Properties

Compound Name2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
PubChem CID58264604
Molecular FormulaC20H16O8
Molecular Weight384.34 g/mol
Exact Mass384.08
IUPAC Name2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
SMILESCCOC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C(C)=O)c2)cc1C(=O)O
InChIInChI=1S/C20H16O8/c1-3-28-20(27)14-7-5-12(9-16(14)19(25)26)17(22)11-4-6-13(18(23)24)15(8-11)10(2)21/h4-9H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyJALRXNZQGOGVTJ-UHFFFAOYSA-N
XLogP2.69
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
CID 71310713
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
CID 58500785
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid?
The IUPAC name of 2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid (CID 58264604) is 2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid.
What is the SMILES notation for 2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid?
The canonical SMILES for 2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid is CCOC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C(C)=O)c2)cc1C(=O)O.
What is the InChIKey of 2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid?
The InChIKey is JALRXNZQGOGVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O8/c1-3-28-20(27)14-7-5-12(9-16(14)19(25)26)17(22)11-4-6-13(18(23)24)15(8-11)10(2)21/h4-9H,3H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid?
2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid has a molecular weight of 384.34 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid is sourced from PubChem (CID 58264604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).