ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate

C28H25Cl2NO6 — CID 11071616

About ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate

ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 11071616) has the molecular formula C28H25Cl2NO6 and a molecular weight of 542.42 g/mol. Its IUPAC name is ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
• PubChem CID: 11071616
• Molecular Formula: C28H25Cl2NO6
• Molecular Weight: 542.42 g/mol
• Exact Mass: 541.11
• IUPAC Name: ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
• SMILES: CCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C2
• InChI: InChI=1S/C28H25Cl2NO6/c1-2-35-25(33)26-17-27(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-37-28(26,34)24(32)31(18-26)16-19-6-4-3-5-7-19/h3-15,34H,2,16-18H2,1H3
• InChIKey: DLWZURLQRWQQLW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?

The IUPAC name of ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 11071616) is ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

What is the SMILES notation for ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?

The canonical SMILES for ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C2.

What is the InChIKey of ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?

The InChIKey is DLWZURLQRWQQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2NO6/c1-2-35-25(33)26-17-27(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-37-28(26,34)24(32)31(18-26)16-19-6-4-3-5-7-19/h3-15,34H,2,16-18H2,1H3.

What are the key properties of ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?

ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 542.42 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 11071616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).