[(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C35H48Cl2NO5P — CID 129392679

About [(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 129392679) has the molecular formula C35H48Cl2NO5P and a molecular weight of 664.65 g/mol. Its IUPAC name is [(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
• PubChem CID: 129392679
• Molecular Formula: C35H48Cl2NO5P
• Molecular Weight: 664.65 g/mol
• Exact Mass: 663.26
• IUPAC Name: [(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
• SMILES: CC(C)[C@@H]1CC[C@H](C)[C@H](OP(=O)(O[C@@H]2C[C@H](C(C)C)CC[C@@H]2C)[C@H](OC(=O)/C=C/c2ccc(Cl)cc2Cl)c2cccnc2)C1
• InChI: InChI=1S/C35H48Cl2NO5P/c1-22(2)27-11-9-24(5)32(18-27)42-44(40,43-33-19-28(23(3)4)12-10-25(33)6)35(29-8-7-17-38-21-29)41-34(39)16-14-26-13-15-30(36)20-31(26)37/h7-8,13-17,20-25,27-28,32-33,35H,9-12,18-19H2,1-6H3/b16-14+/t24-,25-,27+,28+,32+,33+,35-/m0/s1
• InChIKey: HFBXMBIYRBWBRA-QQHIOQTESA-N
• XLogP: 10.79
• TPSA: 74.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.65
LogP ≤ 5	10.79
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 [(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The IUPAC name of [(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 129392679) is [(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

What is the SMILES notation for [(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The canonical SMILES for [(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is CC(C)[C@@H]1CC[C@H](C)[C@H](OP(=O)(O[C@@H]2C[C@H](C(C)C)CC[C@@H]2C)[C@H](OC(=O)/C=C/c2ccc(Cl)cc2Cl)c2cccnc2)C1.

What is the InChIKey of [(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The InChIKey is HFBXMBIYRBWBRA-QQHIOQTESA-N. The full InChI is InChI=1S/C35H48Cl2NO5P/c1-22(2)27-11-9-24(5)32(18-27)42-44(40,43-33-19-28(23(3)4)12-10-25(33)6)35(29-8-7-17-38-21-29)41-34(39)16-14-26-13-15-30(36)20-31(26)37/h7-8,13-17,20-25,27-28,32-33,35H,9-12,18-19H2,1-6H3/b16-14+/t24-,25-,27+,28+,32+,33+,35-/m0/s1.

What are the key properties of [(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

[(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 664.65 g/mol, XLogP of 10.79, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 129392679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).