3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid

C32H22O11 — CID 87554570

IUPAC3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid
SMILESO=C(OC(=O)c1ccc(Cc2ccccc2)c(C(=O)O)c1C(=O)O)c1ccc(Cc2ccccc2)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C32H22O11/c33-27(34)23-19(15-17-7-3-1-4-8-17)11-13-21(25(23)29(37)38)31(41)43-32(42)22-14-12-20(16-18-9-5-2-6-10-18)24(28(35)36)26(22)30(39)40/h1-14H,15-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyQQEHWCXOLKMLLA-UHFFFAOYSA-N
MW582.52 g/mol
LogP4.66
Rot. Bonds10

About 3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid

3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid (PubChem CID 87554570) has the molecular formula C32H22O11 and a molecular weight of 582.52 g/mol. Its IUPAC name is 3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid.

Molecular Properties

Compound Name3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid
PubChem CID87554570
Molecular FormulaC32H22O11
Molecular Weight582.52 g/mol
Exact Mass582.12
IUPAC Name3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid
SMILESO=C(OC(=O)c1ccc(Cc2ccccc2)c(C(=O)O)c1C(=O)O)c1ccc(Cc2ccccc2)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C32H22O11/c33-27(34)23-19(15-17-7-3-1-4-8-17)11-13-21(25(23)29(37)38)31(41)43-32(42)22-14-12-20(16-18-9-5-2-6-10-18)24(28(35)36)26(22)30(39)40/h1-14H,15-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyQQEHWCXOLKMLLA-UHFFFAOYSA-N
XLogP4.66
TPSA192.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.52
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid?
The IUPAC name of 3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid (CID 87554570) is 3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid.
What is the SMILES notation for 3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid?
The canonical SMILES for 3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid is O=C(OC(=O)c1ccc(Cc2ccccc2)c(C(=O)O)c1C(=O)O)c1ccc(Cc2ccccc2)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid?
The InChIKey is QQEHWCXOLKMLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O11/c33-27(34)23-19(15-17-7-3-1-4-8-17)11-13-21(25(23)29(37)38)31(41)43-32(42)22-14-12-20(16-18-9-5-2-6-10-18)24(28(35)36)26(22)30(39)40/h1-14H,15-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid?
3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid has a molecular weight of 582.52 g/mol, XLogP of 4.66, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(4-benzyl-2,3-dicarboxybenzoyl)oxycarbonylphthalic acid is sourced from PubChem (CID 87554570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).