3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione

C33H34F6N2O9 — CID 139975874

About 3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione

3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione (PubChem CID 139975874) has the molecular formula C33H34F6N2O9 and a molecular weight of 716.63 g/mol. Its IUPAC name is 3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione.

Molecular Properties

• Compound Name: 3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione
• PubChem CID: 139975874
• Molecular Formula: C33H34F6N2O9
• Molecular Weight: 716.63 g/mol
• Exact Mass: 716.22
• IUPAC Name: 3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione
• SMILES: COCCOCN1C(=O)OC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)C12OC(=O)C=CC(=O)O2
• InChI: InChI=1S/C33H34F6N2O9/c1-45-17-18-46-21-41-29(44)50-30(33(41)48-26(42)9-10-27(43)49-33)11-14-40(15-12-30)13-4-16-47-28(22-5-2-7-24(19-22)31(34,35)36)23-6-3-8-25(20-23)32(37,38)39/h2-3,5-10,19-20,28H,4,11-18,21H2,1H3
• InChIKey: QDCPHDDHVCCYDU-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 113.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione?

The IUPAC name of 3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione (CID 139975874) is 3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione.

What is the SMILES notation for 3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione?

The canonical SMILES for 3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione is COCCOCN1C(=O)OC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)C12OC(=O)C=CC(=O)O2.

What is the InChIKey of 3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione?

The InChIKey is QDCPHDDHVCCYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F6N2O9/c1-45-17-18-46-21-41-29(44)50-30(33(41)48-26(42)9-10-27(43)49-33)11-14-40(15-12-30)13-4-16-47-28(22-5-2-7-24(19-22)31(34,35)36)23-6-3-8-25(20-23)32(37,38)39/h2-3,5-10,19-20,28H,4,11-18,21H2,1H3.

What are the key properties of 3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione?

3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione has a molecular weight of 716.63 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione is sourced from PubChem (CID 139975874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).