[4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate

C31H46N3O7P — CID 22672509

About [4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate

[4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate (PubChem CID 22672509) has the molecular formula C31H46N3O7P and a molecular weight of 603.70 g/mol. Its IUPAC name is [4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate
• PubChem CID: 22672509
• Molecular Formula: C31H46N3O7P
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.31
• IUPAC Name: [4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)Cc1cc(=O)oc2cc(OC(=O)C(C)(C)C)ccc12
• InChI: InChI=1S/C31H46N3O7P/c1-22(2)34(23(3)4)42(39-18-12-15-32)38-17-11-9-8-10-16-33-28(35)19-24-20-29(36)41-27-21-25(13-14-26(24)27)40-30(37)31(5,6)7/h13-14,20-23H,8-12,16-19H2,1-7H3,(H,33,35)
• InChIKey: JMOKFKZJPPAWFI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 131.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate (CID 22672509) is [4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate is CC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)Cc1cc(=O)oc2cc(OC(=O)C(C)(C)C)ccc12.

What is the InChIKey of [4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate?

The InChIKey is JMOKFKZJPPAWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N3O7P/c1-22(2)34(23(3)4)42(39-18-12-15-32)38-17-11-9-8-10-16-33-28(35)19-24-20-29(36)41-27-21-25(13-14-26(24)27)40-30(37)31(5,6)7/h13-14,20-23H,8-12,16-19H2,1-7H3,(H,33,35).

What are the key properties of [4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate?

[4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate has a molecular weight of 603.70 g/mol, XLogP of 6.26, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22672509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).