(3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol

C27H40NO5P — CID 3392793

About (3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol

(3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol (PubChem CID 3392793) has the molecular formula C27H40NO5P and a molecular weight of 489.59 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol.

Molecular Properties

• Compound Name: (3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol
• PubChem CID: 3392793
• Molecular Formula: C27H40NO5P
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.26
• IUPAC Name: (3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol
• SMILES: COc1ccc(C(O)P(=O)(OC2CC(C)CCC2C(C)C)c2ccc(N(C)C)cc2)cc1OC
• InChI: InChI=1S/C27H40NO5P/c1-18(2)23-14-8-19(3)16-25(23)33-34(30,22-12-10-21(11-13-22)28(4)5)27(29)20-9-15-24(31-6)26(17-20)32-7/h9-13,15,17-19,23,25,27,29H,8,14,16H2,1-7H3
• InChIKey: RLTJEKQEQDPJCD-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol?

The IUPAC name of (3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol (CID 3392793) is (3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol.

What is the SMILES notation for (3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol?

The canonical SMILES for (3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol is COc1ccc(C(O)P(=O)(OC2CC(C)CCC2C(C)C)c2ccc(N(C)C)cc2)cc1OC.

What is the InChIKey of (3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol?

The InChIKey is RLTJEKQEQDPJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40NO5P/c1-18(2)23-14-8-19(3)16-25(23)33-34(30,22-12-10-21(11-13-22)28(4)5)27(29)20-9-15-24(31-6)26(17-20)32-7/h9-13,15,17-19,23,25,27,29H,8,14,16H2,1-7H3.

What are the key properties of (3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol?

(3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol has a molecular weight of 489.59 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol is sourced from PubChem (CID 3392793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).