4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid

C20H16O9 — CID 54450854

IUPAC4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)OC)c2)ccc1C(=O)O
InChIInChI=1S/C20H16O9/c1-3-29-20(27)15-9-11(5-7-13(15)18(24)25)16(21)10-4-6-12(17(22)23)14(8-10)19(26)28-2/h4-9H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWUWHCKMMYNEWBF-UHFFFAOYSA-N
MW400.34 g/mol
LogP2.28
Rot. Bonds7

About 4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid

4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid (PubChem CID 54450854) has the molecular formula C20H16O9 and a molecular weight of 400.34 g/mol. Its IUPAC name is 4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
PubChem CID54450854
Molecular FormulaC20H16O9
Molecular Weight400.34 g/mol
Exact Mass400.08
IUPAC Name4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)OC)c2)ccc1C(=O)O
InChIInChI=1S/C20H16O9/c1-3-29-20(27)15-9-11(5-7-13(15)18(24)25)16(21)10-4-6-12(17(22)23)14(8-10)19(26)28-2/h4-9H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWUWHCKMMYNEWBF-UHFFFAOYSA-N
XLogP2.28
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
CID 58264604
4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
CID 71310713
4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
CID 58500785
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid
CID 142574667
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
ethane;4-methoxycarbonylphthalic acid
CID 143938031
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
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 4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid (CID 54450854) is 4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid is CCOC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)OC)c2)ccc1C(=O)O.
What is the InChIKey of 4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid?
The InChIKey is WUWHCKMMYNEWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O9/c1-3-29-20(27)15-9-11(5-7-13(15)18(24)25)16(21)10-4-6-12(17(22)23)14(8-10)19(26)28-2/h4-9H,3H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid?
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid has a molecular weight of 400.34 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 54450854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).