2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine

C37H50F2N3O6P — CID 123203776

About 2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine

2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine (PubChem CID 123203776) has the molecular formula C37H50F2N3O6P and a molecular weight of 701.79 g/mol. Its IUPAC name is 2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine
• PubChem CID: 123203776
• Molecular Formula: C37H50F2N3O6P
• Molecular Weight: 701.79 g/mol
• Exact Mass: 701.34
• IUPAC Name: 2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine
• SMILES: CCCCCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCOCCOCCC(F)(F)P(=O)(OCC)OCC)cc3C)cc12
• InChI: InChI=1S/C37H50F2N3O6P/c1-5-8-9-10-28-12-16-32-33-24-29(26-41-35(33)36(40)42-34(32)25-28)11-13-30-14-15-31(23-27(30)4)46-22-21-45-20-19-44-18-17-37(38,39)49(43,47-6-2)48-7-3/h12,14-16,23-26H,5-11,13,17-22H2,1-4H3,(H2,40,42)
• InChIKey: RYMJZVLJQXYXDS-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 115.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.79
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine?

The IUPAC name of 2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine (CID 123203776) is 2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine.

What is the SMILES notation for 2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine?

The canonical SMILES for 2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine is CCCCCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCOCCOCCC(F)(F)P(=O)(OCC)OCC)cc3C)cc12.

What is the InChIKey of 2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine?

The InChIKey is RYMJZVLJQXYXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50F2N3O6P/c1-5-8-9-10-28-12-16-32-33-24-29(26-41-35(33)36(40)42-34(32)25-28)11-13-30-14-15-31(23-27(30)4)46-22-21-45-20-19-44-18-17-37(38,39)49(43,47-6-2)48-7-3/h12,14-16,23-26H,5-11,13,17-22H2,1-4H3,(H2,40,42).

What are the key properties of 2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine?

2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine has a molecular weight of 701.79 g/mol, XLogP of 8.85, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]-8-pentylbenzo[f][1,7]naphthyridin-5-amine is sourced from PubChem (CID 123203776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).