1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline

C23H32NO3P — CID 177440040

About 1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline

1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 177440040) has the molecular formula C23H32NO3P and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 177440040
• Molecular Formula: C23H32NO3P
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.21
• IUPAC Name: 1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
• SMILES: Cc1ccc(CN2CCc3ccccc3C2P(=O)(OC(C)C)OC(C)C)cc1
• InChI: InChI=1S/C23H32NO3P/c1-17(2)26-28(25,27-18(3)4)23-22-9-7-6-8-21(22)14-15-24(23)16-20-12-10-19(5)11-13-20/h6-13,17-18,23H,14-16H2,1-5H3
• InChIKey: NHHQYDMAAVPQMF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 177440040) is 1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(CN2CCc3ccccc3C2P(=O)(OC(C)C)OC(C)C)cc1.

What is the InChIKey of 1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?

The InChIKey is NHHQYDMAAVPQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32NO3P/c1-17(2)26-28(25,27-18(3)4)23-22-9-7-6-8-21(22)14-15-24(23)16-20-12-10-19(5)11-13-20/h6-13,17-18,23H,14-16H2,1-5H3.

What are the key properties of 1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?

1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 401.49 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-di(propan-2-yloxy)phosphoryl-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 177440040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).