(S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol

C25H34Cl2NO3P — CID 98346748

About (S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol

(S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (PubChem CID 98346748) has the molecular formula C25H34Cl2NO3P and a molecular weight of 498.43 g/mol. Its IUPAC name is (S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol.

Molecular Properties

• Compound Name: (S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
• PubChem CID: 98346748
• Molecular Formula: C25H34Cl2NO3P
• Molecular Weight: 498.43 g/mol
• Exact Mass: 497.17
• IUPAC Name: (S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H34Cl2NO3P/c1-16(2)21-12-6-17(3)14-24(21)31-32(30,20-10-8-19(9-11-20)28(4)5)25(29)22-13-7-18(26)15-23(22)27/h7-11,13,15-17,21,24-25,29H,6,12,14H2,1-5H3/t17-,21+,24+,25-,32+/m0/s1
• InChIKey: LNSBDTGRZDYGSX-UAYZVTTJSA-N
• XLogP: 7.13
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.43
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
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 (S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The IUPAC name of (S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (CID 98346748) is (S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol.

What is the SMILES notation for (S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The canonical SMILES for (S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol is CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Cl)cc1Cl.

What is the InChIKey of (S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The InChIKey is LNSBDTGRZDYGSX-UAYZVTTJSA-N. The full InChI is InChI=1S/C25H34Cl2NO3P/c1-16(2)21-12-6-17(3)14-24(21)31-32(30,20-10-8-19(9-11-20)28(4)5)25(29)22-13-7-18(26)15-23(22)27/h7-11,13,15-17,21,24-25,29H,6,12,14H2,1-5H3/t17-,21+,24+,25-,32+/m0/s1.

What are the key properties of (S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

(S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol has a molecular weight of 498.43 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol is sourced from PubChem (CID 98346748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).