[3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate

C30H44N3O7P — CID 102464746

About [3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate

[3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate (PubChem CID 102464746) has the molecular formula C30H44N3O7P and a molecular weight of 589.67 g/mol. Its IUPAC name is [3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate
• PubChem CID: 102464746
• Molecular Formula: C30H44N3O7P
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.29
• IUPAC Name: [3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1cc2ccc(OC(=O)C(C)(C)C)cc2oc1=O
• InChI: InChI=1S/C30H44N3O7P/c1-21(2)33(22(3)4)41(38-18-12-15-31)37-17-11-9-8-10-16-32-27(34)25-19-23-13-14-24(20-26(23)40-28(25)35)39-29(36)30(5,6)7/h13-14,19-22H,8-12,16-18H2,1-7H3,(H,32,34)
• InChIKey: NPJILJXMMUDWMF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 131.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	6.33
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 [3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate?

The IUPAC name of [3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate (CID 102464746) is [3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate is CC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1cc2ccc(OC(=O)C(C)(C)C)cc2oc1=O.

What is the InChIKey of [3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate?

The InChIKey is NPJILJXMMUDWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N3O7P/c1-21(2)33(22(3)4)41(38-18-12-15-31)37-17-11-9-8-10-16-32-27(34)25-19-23-13-14-24(20-26(23)40-28(25)35)39-29(36)30(5,6)7/h13-14,19-22H,8-12,16-18H2,1-7H3,(H,32,34).

What are the key properties of [3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate?

[3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate has a molecular weight of 589.67 g/mol, XLogP of 6.33, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102464746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).