[2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C28H35N2O9P — CID 172652581

About [2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 172652581) has the molecular formula C28H35N2O9P and a molecular weight of 574.57 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 172652581
• Molecular Formula: C28H35N2O9P
• Molecular Weight: 574.57 g/mol
• Exact Mass: 574.21
• IUPAC Name: [2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: COc1ccc2c(Oc3ccc(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc3)ccnc2n1
• InChI: InChI=1S/C28H35N2O9P/c1-27(2,3)25(31)35-17-37-40(33,38-18-36-26(32)28(4,5)6)16-19-8-10-20(11-9-19)39-22-14-15-29-24-21(22)12-13-23(30-24)34-7/h8-15H,16-18H2,1-7H3
• InChIKey: PEGZDBDJGHOIAP-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 132.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 172652581) is [2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is COc1ccc2c(Oc3ccc(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc3)ccnc2n1.

What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is PEGZDBDJGHOIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N2O9P/c1-27(2,3)25(31)35-17-37-40(33,38-18-36-26(32)28(4,5)6)16-19-8-10-20(11-9-19)39-22-14-15-29-24-21(22)12-13-23(30-24)34-7/h8-15H,16-18H2,1-7H3.

What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 574.57 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethylpropanoyloxymethoxy-[[4-[(7-methoxy-1,8-naphthyridin-4-yl)oxy]phenyl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 172652581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).