[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate

C34H48BrO5PS — CID 4073480

About [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate

[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate (PubChem CID 4073480) has the molecular formula C34H48BrO5PS and a molecular weight of 679.70 g/mol. Its IUPAC name is [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

• Compound Name: [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate
• PubChem CID: 4073480
• Molecular Formula: C34H48BrO5PS
• Molecular Weight: 679.70 g/mol
• Exact Mass: 678.21
• IUPAC Name: [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate
• SMILES: CC1CCC(C(C)C)C(OP(=O)(OC2CC(C)CCC2C(C)C)C(OC(=O)C=Cc2cccs2)c2ccc(Br)cc2)C1
• InChI: InChI=1S/C34H48BrO5PS/c1-22(2)29-16-9-24(5)20-31(29)39-41(37,40-32-21-25(6)10-17-30(32)23(3)4)34(26-11-13-27(35)14-12-26)38-33(36)18-15-28-8-7-19-42-28/h7-8,11-15,18-19,22-25,29-32,34H,9-10,16-17,20-21H2,1-6H3
• InChIKey: UGQKVDJWYMWAJD-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.70
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate?

The IUPAC name of [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate (CID 4073480) is [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate.

What is the SMILES notation for [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate?

The canonical SMILES for [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate is CC1CCC(C(C)C)C(OP(=O)(OC2CC(C)CCC2C(C)C)C(OC(=O)C=Cc2cccs2)c2ccc(Br)cc2)C1.

What is the InChIKey of [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate?

The InChIKey is UGQKVDJWYMWAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48BrO5PS/c1-22(2)29-16-9-24(5)20-31(29)39-41(37,40-32-21-25(6)10-17-30(32)23(3)4)34(26-11-13-27(35)14-12-26)38-33(36)18-15-28-8-7-19-42-28/h7-8,11-15,18-19,22-25,29-32,34H,9-10,16-17,20-21H2,1-6H3.

What are the key properties of [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate?

[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate has a molecular weight of 679.70 g/mol, XLogP of 10.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 4073480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).