bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate

C24H22O8 — CID 139918601

IUPACbis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate
SMILESC=CCOC(=O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)OCC=C)C(=O)c1ccccc1
InChIInChI=1S/C24H22O8/c1-3-15-31-21(27)23(29,19(25)17-11-7-5-8-12-17)24(30,22(28)32-16-4-2)20(26)18-13-9-6-10-14-18/h3-14,29-30H,1-2,15-16H2
InChIKeyQXORNCKRWGDIJE-UHFFFAOYSA-N
MW438.43 g/mol
LogP1.67
Rot. Bonds11

About bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate

bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate (PubChem CID 139918601) has the molecular formula C24H22O8 and a molecular weight of 438.43 g/mol. Its IUPAC name is bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate
PubChem CID139918601
Molecular FormulaC24H22O8
Molecular Weight438.43 g/mol
Exact Mass438.13
IUPAC Namebis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate
SMILESC=CCOC(=O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)OCC=C)C(=O)c1ccccc1
InChIInChI=1S/C24H22O8/c1-3-15-31-21(27)23(29,19(25)17-11-7-5-8-12-17)24(30,22(28)32-16-4-2)20(26)18-13-9-6-10-14-18/h3-14,29-30H,1-2,15-16H2
InChIKeyQXORNCKRWGDIJE-UHFFFAOYSA-N
XLogP1.67
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 2-hydroxy-2,3-diphenylpropanoate
CID 54410738
formic acid;prop-2-enyl benzoate
CID 174813743
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
prop-2-enyl 3-phenylbenzoate
CID 22594829
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
(2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid
CID 158581864
(2R)-2-bromo-2-fluoro-1-phenylpent-4-en-1-one
CID 125485411
benzene-1,2-diol;bis(prop-2-enyl) carbonate
CID 23056283
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
benzoyl benzenecarboperoxoate;prop-2-en-1-amine
CID 88605356

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate?
The IUPAC name of bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate (CID 139918601) is bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate?
The canonical SMILES for bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate is C=CCOC(=O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)OCC=C)C(=O)c1ccccc1.
What is the InChIKey of bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate?
The InChIKey is QXORNCKRWGDIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O8/c1-3-15-31-21(27)23(29,19(25)17-11-7-5-8-12-17)24(30,22(28)32-16-4-2)20(26)18-13-9-6-10-14-18/h3-14,29-30H,1-2,15-16H2.
What are the key properties of bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate?
bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate has a molecular weight of 438.43 g/mol, XLogP of 1.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate is sourced from PubChem (CID 139918601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).