3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile

C43H49N2O6P — CID 163861627

About 3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile (PubChem CID 163861627) has the molecular formula C43H49N2O6P and a molecular weight of 720.85 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile
• PubChem CID: 163861627
• Molecular Formula: C43H49N2O6P
• Molecular Weight: 720.85 g/mol
• Exact Mass: 720.33
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OCCC(OP(OCCC#N)N(C(C)C)C(C)C)c2cc(=O)oc3cc(C)ccc23)(c2ccccc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C43H49N2O6P/c1-30(2)45(31(3)4)52(49-26-11-25-44)51-40(39-29-42(46)50-41-28-33(6)16-23-38(39)41)24-27-48-43(34-12-9-8-10-13-34,35-17-14-32(5)15-18-35)36-19-21-37(47-7)22-20-36/h8-10,12-23,28-31,40H,11,24,26-27H2,1-7H3
• InChIKey: DZACZVPAAZYCGT-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 94.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.85
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile (CID 163861627) is 3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile is COc1ccc(C(OCCC(OP(OCCC#N)N(C(C)C)C(C)C)c2cc(=O)oc3cc(C)ccc23)(c2ccccc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile?

The InChIKey is DZACZVPAAZYCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N2O6P/c1-30(2)45(31(3)4)52(49-26-11-25-44)51-40(39-29-42(46)50-41-28-33(6)16-23-38(39)41)24-27-48-43(34-12-9-8-10-13-34,35-17-14-32(5)15-18-35)36-19-21-37(47-7)22-20-36/h8-10,12-23,28-31,40H,11,24,26-27H2,1-7H3.

What are the key properties of 3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile?

3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile has a molecular weight of 720.85 g/mol, XLogP of 10.15, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]-1-(7-methyl-2-oxochromen-4-yl)propoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 163861627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).