ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

C29H27F2NO6 — CID 102070656

IUPACethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CC(c3ccc(F)cc3)(c3ccc(F)cc3)OOC1(O)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C29H27F2NO6/c1-2-36-26(34)27-19-28(21-8-12-23(30)13-9-21,22-10-14-24(31)15-11-22)37-38-29(27,35)16-17-32(25(27)33)18-20-6-4-3-5-7-20/h3-15,35H,2,16-19H2,1H3
InChIKeyVYIGWEYMNKYCFL-UHFFFAOYSA-N
MW523.53 g/mol
LogP4.23
Rot. Bonds6

About ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 102070656) has the molecular formula C29H27F2NO6 and a molecular weight of 523.53 g/mol. Its IUPAC name is ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID102070656
Molecular FormulaC29H27F2NO6
Molecular Weight523.53 g/mol
Exact Mass523.18
IUPAC Nameethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CC(c3ccc(F)cc3)(c3ccc(F)cc3)OOC1(O)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C29H27F2NO6/c1-2-36-26(34)27-19-28(21-8-12-23(30)13-9-21,22-10-14-24(31)15-11-22)37-38-29(27,35)16-17-32(25(27)33)18-20-6-4-3-5-7-20/h3-15,35H,2,16-19H2,1H3
InChIKeyVYIGWEYMNKYCFL-UHFFFAOYSA-N
XLogP4.23
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.23
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)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The IUPAC name of ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 102070656) is ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The canonical SMILES for ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is CCOC(=O)C12CC(c3ccc(F)cc3)(c3ccc(F)cc3)OOC1(O)CCN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is VYIGWEYMNKYCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO6/c1-2-36-26(34)27-19-28(21-8-12-23(30)13-9-21,22-10-14-24(31)15-11-22)37-38-29(27,35)16-17-32(25(27)33)18-20-6-4-3-5-7-20/h3-15,35H,2,16-19H2,1H3.
What are the key properties of ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
ethyl 6-benzyl-3,3-bis(4-fluorophenyl)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate has a molecular weight of 523.53 g/mol, XLogP of 4.23, 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)-8a-hydroxy-5-oxo-7,8-dihydro-4H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is sourced from PubChem (CID 102070656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).