methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate

C20H27Cl2O6P — CID 67158781

IUPACmethyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate
SMILESCCOP(=O)(OCC)OC1=C(C(=O)OC)C(C)(c2ccc(Cl)c(Cl)c2)CC(C)C1
InChIInChI=1S/C20H27Cl2O6P/c1-6-26-29(24,27-7-2)28-17-10-13(3)12-20(4,18(17)19(23)25-5)14-8-9-15(21)16(22)11-14/h8-9,11,13H,6-7,10,12H2,1-5H3
InChIKeyVKEHBYRQXHEXFT-UHFFFAOYSA-N
MW465.31 g/mol
LogP6.31
Rot. Bonds8

About methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate

methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate (PubChem CID 67158781) has the molecular formula C20H27Cl2O6P and a molecular weight of 465.31 g/mol. Its IUPAC name is methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate
PubChem CID67158781
Molecular FormulaC20H27Cl2O6P
Molecular Weight465.31 g/mol
Exact Mass464.09
IUPAC Namemethyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate
SMILESCCOP(=O)(OCC)OC1=C(C(=O)OC)C(C)(c2ccc(Cl)c(Cl)c2)CC(C)C1
InChIInChI=1S/C20H27Cl2O6P/c1-6-26-29(24,27-7-2)28-17-10-13(3)12-20(4,18(17)19(23)25-5)14-8-9-15(21)16(22)11-14/h8-9,11,13H,6-7,10,12H2,1-5H3
InChIKeyVKEHBYRQXHEXFT-UHFFFAOYSA-N
XLogP6.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.31
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate?
The IUPAC name of methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate (CID 67158781) is methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate is CCOP(=O)(OCC)OC1=C(C(=O)OC)C(C)(c2ccc(Cl)c(Cl)c2)CC(C)C1.
What is the InChIKey of methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate?
The InChIKey is VKEHBYRQXHEXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2O6P/c1-6-26-29(24,27-7-2)28-17-10-13(3)12-20(4,18(17)19(23)25-5)14-8-9-15(21)16(22)11-14/h8-9,11,13H,6-7,10,12H2,1-5H3.
What are the key properties of methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate?
methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate has a molecular weight of 465.31 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 67158781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).