[3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate

C31H45F3N3O10P — CID 88570517

About [3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate

[3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate (PubChem CID 88570517) has the molecular formula C31H45F3N3O10P and a molecular weight of 707.68 g/mol. Its IUPAC name is [3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate
• PubChem CID: 88570517
• Molecular Formula: C31H45F3N3O10P
• Molecular Weight: 707.68 g/mol
• Exact Mass: 707.28
• IUPAC Name: [3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate
• SMILES: CNCCCCOP(=O)(OCCCCNC(=O)C(F)(F)F)c1cc2cc(C(=O)NCCCCCO)c(=O)oc2cc1OC(=O)C(C)(C)C
• InChI: InChI=1S/C31H45F3N3O10P/c1-30(2,3)29(42)47-24-20-23-21(18-22(27(40)46-23)26(39)36-13-6-5-9-15-38)19-25(24)48(43,44-16-10-7-12-35-4)45-17-11-8-14-37-28(41)31(32,33)34/h18-20,35,38H,5-17H2,1-4H3,(H,36,39)(H,37,41)
• InChIKey: LXWLPMRZGYTTRN-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 182.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.68
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate?

The IUPAC name of [3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate (CID 88570517) is [3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate is CNCCCCOP(=O)(OCCCCNC(=O)C(F)(F)F)c1cc2cc(C(=O)NCCCCCO)c(=O)oc2cc1OC(=O)C(C)(C)C.

What is the InChIKey of [3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate?

The InChIKey is LXWLPMRZGYTTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F3N3O10P/c1-30(2,3)29(42)47-24-20-23-21(18-22(27(40)46-23)26(39)36-13-6-5-9-15-38)19-25(24)48(43,44-16-10-7-12-35-4)45-17-11-8-14-37-28(41)31(32,33)34/h18-20,35,38H,5-17H2,1-4H3,(H,36,39)(H,37,41).

What are the key properties of [3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate?

[3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate has a molecular weight of 707.68 g/mol, XLogP of 3.95, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 88570517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).