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

C28H25Cl2NO5 — CID 100960620

IUPACethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)C12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OOC1CN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H25Cl2NO5/c1-2-34-26(33)27-18-28(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-35-24(27)17-31(25(27)32)16-19-6-4-3-5-7-19/h3-15,24H,2,16-18H2,1H3
InChIKeyDWWBQPYUPPTHGA-UHFFFAOYSA-N
MW526.42 g/mol
LogP5.55
Rot. Bonds6

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

ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 100960620) has the molecular formula C28H25Cl2NO5 and a molecular weight of 526.42 g/mol. Its IUPAC name is ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID100960620
Molecular FormulaC28H25Cl2NO5
Molecular Weight526.42 g/mol
Exact Mass525.11
IUPAC Nameethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)C12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OOC1CN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H25Cl2NO5/c1-2-34-26(33)27-18-28(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-35-24(27)17-31(25(27)32)16-19-6-4-3-5-7-19/h3-15,24H,2,16-18H2,1H3
InChIKeyDWWBQPYUPPTHGA-UHFFFAOYSA-N
XLogP5.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The IUPAC name of ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 100960620) is ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The canonical SMILES for ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)C12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OOC1CN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is DWWBQPYUPPTHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2NO5/c1-2-34-26(33)27-18-28(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-35-24(27)17-31(25(27)32)16-19-6-4-3-5-7-19/h3-15,24H,2,16-18H2,1H3.
What are the key properties of ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 526.42 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-3,3-bis(4-chlorophenyl)-5-oxo-7,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 100960620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).