2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid

C27H30F2N3O5P — CID 87255838

About 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid

2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid (PubChem CID 87255838) has the molecular formula C27H30F2N3O5P and a molecular weight of 545.52 g/mol. Its IUPAC name is 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid
• PubChem CID: 87255838
• Molecular Formula: C27H30F2N3O5P
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.19
• IUPAC Name: 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid
• SMILES: CCC(F)(F)P(=O)(O)OOCCOc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1
• InChI: InChI=1S/C27H30F2N3O5P/c1-4-27(28,29)38(33,34)37-36-12-11-35-21-9-8-20(18(3)14-21)7-6-19-15-23-22-10-5-17(2)13-24(22)32-26(30)25(23)31-16-19/h5,8-10,13-16H,4,6-7,11-12H2,1-3H3,(H2,30,32)(H,33,34)
• InChIKey: ZARWBRPWMUNPAH-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 116.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid?

The IUPAC name of 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid (CID 87255838) is 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid.

What is the SMILES notation for 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid?

The canonical SMILES for 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid is CCC(F)(F)P(=O)(O)OOCCOc1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1.

What is the InChIKey of 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid?

The InChIKey is ZARWBRPWMUNPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N3O5P/c1-4-27(28,29)38(33,34)37-36-12-11-35-21-9-8-20(18(3)14-21)7-6-19-15-23-22-10-5-17(2)13-24(22)32-26(30)25(23)31-16-19/h5,8-10,13-16H,4,6-7,11-12H2,1-3H3,(H2,30,32)(H,33,34).

What are the key properties of 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid?

2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid has a molecular weight of 545.52 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-3-methylphenoxy]ethylperoxy-(1,1-difluoropropyl)phosphinic acid is sourced from PubChem (CID 87255838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).