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

C28H25F2NO6 — CID 10918238

IUPACethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)C12CC(c3ccc(F)cc3)(c3ccc(F)cc3)OOC1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H25F2NO6/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)18-31(24(26)32)16-19-6-4-3-5-7-19/h3-15,34H,2,16-18H2,1H3
InChIKeyQVNKCRRKQLPJPW-UHFFFAOYSA-N
MW509.51 g/mol
LogP3.84
Rot. Bonds6

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

ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 10918238) has the molecular formula C28H25F2NO6 and a molecular weight of 509.51 g/mol. Its IUPAC name is ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID10918238
Molecular FormulaC28H25F2NO6
Molecular Weight509.51 g/mol
Exact Mass509.16
IUPAC Nameethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)C12CC(c3ccc(F)cc3)(c3ccc(F)cc3)OOC1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H25F2NO6/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)18-31(24(26)32)16-19-6-4-3-5-7-19/h3-15,34H,2,16-18H2,1H3
InChIKeyQVNKCRRKQLPJPW-UHFFFAOYSA-N
XLogP3.84
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The IUPAC name of ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 10918238) is ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The canonical SMILES for ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)C12CC(c3ccc(F)cc3)(c3ccc(F)cc3)OOC1(O)CN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is QVNKCRRKQLPJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO6/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)18-31(24(26)32)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-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 509.51 g/mol, XLogP of 3.84, 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-fluorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 10918238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).