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

C28H25F2NO5 — CID 100960731

IUPACethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)C12CN(Cc3ccccc3)C(=O)C1OOC(c1ccc(F)cc1)(c1ccc(F)cc1)C2
InChIInChI=1S/C28H25F2NO5/c1-2-34-26(33)27-17-28(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-35-24(27)25(32)31(18-27)16-19-6-4-3-5-7-19/h3-15,24H,2,16-18H2,1H3
InChIKeyVBDYNUILBUMIQC-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.52
Rot. Bonds6

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

ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 100960731) has the molecular formula C28H25F2NO5 and a molecular weight of 493.51 g/mol. Its IUPAC name is ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID100960731
Molecular FormulaC28H25F2NO5
Molecular Weight493.51 g/mol
Exact Mass493.17
IUPAC Nameethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)C12CN(Cc3ccccc3)C(=O)C1OOC(c1ccc(F)cc1)(c1ccc(F)cc1)C2
InChIInChI=1S/C28H25F2NO5/c1-2-34-26(33)27-17-28(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-35-24(27)25(32)31(18-27)16-19-6-4-3-5-7-19/h3-15,24H,2,16-18H2,1H3
InChIKeyVBDYNUILBUMIQC-UHFFFAOYSA-N
XLogP4.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The IUPAC name of ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 100960731) is ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The canonical SMILES for ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)C12CN(Cc3ccccc3)C(=O)C1OOC(c1ccc(F)cc1)(c1ccc(F)cc1)C2.
What is the InChIKey of ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is VBDYNUILBUMIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO5/c1-2-34-26(33)27-17-28(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-35-24(27)25(32)31(18-27)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-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 493.51 g/mol, XLogP of 4.52, 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-fluorophenyl)-7-oxo-5,7a-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 100960731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).