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

C25H35BrNO3P — CID 124759499

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

(R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (PubChem CID 124759499) has the molecular formula C25H35BrNO3P and a molecular weight of 508.44 g/mol. Its IUPAC name is (R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol.

Molecular Properties

• Compound Name: (R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
• PubChem CID: 124759499
• Molecular Formula: C25H35BrNO3P
• Molecular Weight: 508.44 g/mol
• Exact Mass: 507.15
• IUPAC Name: (R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-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(Br)cc1
• InChI: InChI=1S/C25H35BrNO3P/c1-17(2)23-15-6-18(3)16-24(23)30-31(29,22-13-11-21(12-14-22)27(4)5)25(28)19-7-9-20(26)10-8-19/h7-14,17-18,23-25,28H,6,15-16H2,1-5H3/t18-,23-,24-,25-,31+/m1/s1
• InChIKey: GBCILCVGLLMSHQ-VGESOYHRSA-N
• XLogP: 6.59
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.44
LogP ≤ 5	6.59
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 (R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol?

The IUPAC name of (R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol (CID 124759499) is (R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol.

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

The canonical SMILES for (R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-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(Br)cc1.

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

The InChIKey is GBCILCVGLLMSHQ-VGESOYHRSA-N. The full InChI is InChI=1S/C25H35BrNO3P/c1-17(2)23-15-6-18(3)16-24(23)30-31(29,22-13-11-21(12-14-22)27(4)5)25(28)19-7-9-20(26)10-8-19/h7-14,17-18,23-25,28H,6,15-16H2,1-5H3/t18-,23-,24-,25-,31+/m1/s1.

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

(R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol has a molecular weight of 508.44 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol is sourced from PubChem (CID 124759499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).