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

C21H18O9 — CID 3084957

IUPAC4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)OCC)c2)cc1C(=O)O
InChIInChI=1S/C21H18O9/c1-3-29-20(27)14-8-6-11(9-15(14)19(25)26)17(22)12-5-7-13(18(23)24)16(10-12)21(28)30-4-2/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyBYFOQPSEUXLIOQ-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.67
Rot. Bonds8

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

4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid (PubChem CID 3084957) has the molecular formula C21H18O9 and a molecular weight of 414.37 g/mol. Its IUPAC name is 4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
PubChem CID3084957
Molecular FormulaC21H18O9
Molecular Weight414.37 g/mol
Exact Mass414.10
IUPAC Name4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)OCC)c2)cc1C(=O)O
InChIInChI=1S/C21H18O9/c1-3-29-20(27)14-8-6-11(9-15(14)19(25)26)17(22)12-5-7-13(18(23)24)16(10-12)21(28)30-4-2/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyBYFOQPSEUXLIOQ-UHFFFAOYSA-N
XLogP2.67
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid?
The IUPAC name of 4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid (CID 3084957) is 4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid?
The canonical SMILES for 4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid is CCOC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)OCC)c2)cc1C(=O)O.
What is the InChIKey of 4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid?
The InChIKey is BYFOQPSEUXLIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O9/c1-3-29-20(27)14-8-6-11(9-15(14)19(25)26)17(22)12-5-7-13(18(23)24)16(10-12)21(28)30-4-2/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid?
4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid has a molecular weight of 414.37 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxy-4-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 3084957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).