3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid

C35H44F2N3O8P — CID 123150981

About 3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid

3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid (PubChem CID 123150981) has the molecular formula C35H44F2N3O8P and a molecular weight of 703.72 g/mol. Its IUPAC name is 3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid
• PubChem CID: 123150981
• Molecular Formula: C35H44F2N3O8P
• Molecular Weight: 703.72 g/mol
• Exact Mass: 703.28
• IUPAC Name: 3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid
• SMILES: CCOP(=O)(OCC)C(F)(F)CCOCCOCCOc1ccc(CCc2cnc3c(N)nc4ccccc4c3c2CCC(=O)O)c(C)c1
• InChI: InChI=1S/C35H44F2N3O8P/c1-4-47-49(43,48-5-2)35(36,37)16-17-44-18-19-45-20-21-46-27-13-12-25(24(3)22-27)10-11-26-23-39-33-32(28(26)14-15-31(41)42)29-8-6-7-9-30(29)40-34(33)38/h6-9,12-13,22-23H,4-5,10-11,14-21H2,1-3H3,(H2,38,40)(H,41,42)
• InChIKey: WKDRFDXOPNJALC-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 152.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.72
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid?

The IUPAC name of 3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid (CID 123150981) is 3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid.

What is the SMILES notation for 3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid?

The canonical SMILES for 3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid is CCOP(=O)(OCC)C(F)(F)CCOCCOCCOc1ccc(CCc2cnc3c(N)nc4ccccc4c3c2CCC(=O)O)c(C)c1.

What is the InChIKey of 3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid?

The InChIKey is WKDRFDXOPNJALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N3O8P/c1-4-47-49(43,48-5-2)35(36,37)16-17-44-18-19-45-20-21-46-27-13-12-25(24(3)22-27)10-11-26-23-39-33-32(28(26)14-15-31(41)42)29-8-6-7-9-30(29)40-34(33)38/h6-9,12-13,22-23H,4-5,10-11,14-21H2,1-3H3,(H2,38,40)(H,41,42).

What are the key properties of 3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid?

3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid has a molecular weight of 703.72 g/mol, XLogP of 7.14, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-2-[2-[4-[2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-1-yl]propanoic acid is sourced from PubChem (CID 123150981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).