[4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid

C30H34F2N3O6P — CID 67128028

About [4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid

[4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid (PubChem CID 67128028) has the molecular formula C30H34F2N3O6P and a molecular weight of 601.59 g/mol. Its IUPAC name is [4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid
• PubChem CID: 67128028
• Molecular Formula: C30H34F2N3O6P
• Molecular Weight: 601.59 g/mol
• Exact Mass: 601.22
• IUPAC Name: [4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid
• SMILES: CCOC(=O)CCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCC(F)(F)P(=O)(O)O)cc3C)cc12
• InChI: InChI=1S/C30H34F2N3O6P/c1-3-40-27(36)12-7-20-6-11-24-25-16-21(18-34-28(25)29(33)35-26(24)17-20)5-8-22-9-10-23(15-19(22)2)41-14-4-13-30(31,32)42(37,38)39/h6,9-11,15-18H,3-5,7-8,12-14H2,1-2H3,(H2,33,35)(H2,37,38,39)
• InChIKey: VHVLNVHMUFRXFM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 144.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid?

The IUPAC name of [4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid (CID 67128028) is [4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid.

What is the SMILES notation for [4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid?

The canonical SMILES for [4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid is CCOC(=O)CCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCC(F)(F)P(=O)(O)O)cc3C)cc12.

What is the InChIKey of [4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid?

The InChIKey is VHVLNVHMUFRXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N3O6P/c1-3-40-27(36)12-7-20-6-11-24-25-16-21(18-34-28(25)29(33)35-26(24)17-20)5-8-22-9-10-23(15-19(22)2)41-14-4-13-30(31,32)42(37,38)39/h6,9-11,15-18H,3-5,7-8,12-14H2,1-2H3,(H2,33,35)(H2,37,38,39).

What are the key properties of [4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid?

[4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid has a molecular weight of 601.59 g/mol, XLogP of 5.88, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[5-amino-8-(3-ethoxy-3-oxopropyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]-1,1-difluorobutyl]phosphonic acid is sourced from PubChem (CID 67128028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).