4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide

C35H32F4N2O5 — CID 171835207

About 4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide

4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide (PubChem CID 171835207) has the molecular formula C35H32F4N2O5 and a molecular weight of 636.64 g/mol. Its IUPAC name is 4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide
• PubChem CID: 171835207
• Molecular Formula: C35H32F4N2O5
• Molecular Weight: 636.64 g/mol
• Exact Mass: 636.22
• IUPAC Name: 4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide
• SMILES: O=C1/C(=C/c2ccc(F)c(F)c2)CC(NC(=O)c2ccc(OCCN3CC4OCCOC4C3)cc2)C/C1=C\c1ccc(F)c(F)c1
• InChI: InChI=1S/C35H32F4N2O5/c36-28-7-1-21(15-30(28)38)13-24-17-26(18-25(34(24)42)14-22-2-8-29(37)31(39)16-22)40-35(43)23-3-5-27(6-4-23)44-10-9-41-19-32-33(20-41)46-12-11-45-32/h1-8,13-16,26,32-33H,9-12,17-20H2,(H,40,43)/b24-13+,25-14+
• InChIKey: QWGHLILEWGJCCG-GUJRAXHGSA-N
• XLogP: 5.35
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.64
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide?

The IUPAC name of 4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide (CID 171835207) is 4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide.

What is the SMILES notation for 4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide?

The canonical SMILES for 4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide is O=C1/C(=C/c2ccc(F)c(F)c2)CC(NC(=O)c2ccc(OCCN3CC4OCCOC4C3)cc2)C/C1=C\c1ccc(F)c(F)c1.

What is the InChIKey of 4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide?

The InChIKey is QWGHLILEWGJCCG-GUJRAXHGSA-N. The full InChI is InChI=1S/C35H32F4N2O5/c36-28-7-1-21(15-30(28)38)13-24-17-26(18-25(34(24)42)14-22-2-8-29(37)31(39)16-22)40-35(43)23-3-5-27(6-4-23)44-10-9-41-19-32-33(20-41)46-12-11-45-32/h1-8,13-16,26,32-33H,9-12,17-20H2,(H,40,43)/b24-13+,25-14+.

What are the key properties of 4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide?

4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide has a molecular weight of 636.64 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide is sourced from PubChem (CID 171835207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).