[bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C33H47BrNO6P — CID 6011723

About [bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 6011723) has the molecular formula C33H47BrNO6P and a molecular weight of 664.62 g/mol. Its IUPAC name is [bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
• PubChem CID: 6011723
• Molecular Formula: C33H47BrNO6P
• Molecular Weight: 664.62 g/mol
• Exact Mass: 663.23
• IUPAC Name: [bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
• SMILES: CC(C)C1CCC(C)C(OP(=O)(OC2CC(C(C)C)CCC2C)C(OC(=O)/C=C/c2ccc(Br)o2)c2cccnc2)C1
• InChI: InChI=1S/C33H47BrNO6P/c1-21(2)25-11-9-23(5)29(18-25)40-42(37,41-30-19-26(22(3)4)12-10-24(30)6)33(27-8-7-17-35-20-27)39-32(36)16-14-28-13-15-31(34)38-28/h7-8,13-17,20-26,29-30,33H,9-12,18-19H2,1-6H3/b16-14+
• InChIKey: UZOWBHHDKLOGAM-JQIJEIRASA-N
• XLogP: 9.84
• TPSA: 87.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.62
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?

The IUPAC name of [bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 6011723) is [bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

What is the SMILES notation for [bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?

The canonical SMILES for [bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is CC(C)C1CCC(C)C(OP(=O)(OC2CC(C(C)C)CCC2C)C(OC(=O)/C=C/c2ccc(Br)o2)c2cccnc2)C1.

What is the InChIKey of [bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?

The InChIKey is UZOWBHHDKLOGAM-JQIJEIRASA-N. The full InChI is InChI=1S/C33H47BrNO6P/c1-21(2)25-11-9-23(5)29(18-25)40-42(37,41-30-19-26(22(3)4)12-10-24(30)6)33(27-8-7-17-35-20-27)39-32(36)16-14-28-13-15-31(34)38-28/h7-8,13-17,20-26,29-30,33H,9-12,18-19H2,1-6H3/b16-14+.

What are the key properties of [bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?

[bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 664.62 g/mol, XLogP of 9.84, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 6011723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).