[3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate

C18H25Cl2O4P — CID 68555336

IUPAC[3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=CC(C)(c2ccc(Cl)c(Cl)c2)CC(C)C1
InChIInChI=1S/C18H25Cl2O4P/c1-5-22-25(21,23-6-2)24-15-9-13(3)11-18(4,12-15)14-7-8-16(19)17(20)10-14/h7-8,10,12-13H,5-6,9,11H2,1-4H3
InChIKeyIPOBKWAKNGMPEM-UHFFFAOYSA-N
MW407.27 g/mol
LogP6.76
Rot. Bonds7

About [3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate

[3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate (PubChem CID 68555336) has the molecular formula C18H25Cl2O4P and a molecular weight of 407.27 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate
PubChem CID68555336
Molecular FormulaC18H25Cl2O4P
Molecular Weight407.27 g/mol
Exact Mass406.09
IUPAC Name[3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=CC(C)(c2ccc(Cl)c(Cl)c2)CC(C)C1
InChIInChI=1S/C18H25Cl2O4P/c1-5-22-25(21,23-6-2)24-15-9-13(3)11-18(4,12-15)14-7-8-16(19)17(20)10-14/h7-8,10,12-13H,5-6,9,11H2,1-4H3
InChIKeyIPOBKWAKNGMPEM-UHFFFAOYSA-N
XLogP6.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.27
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate?
The IUPAC name of [3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate (CID 68555336) is [3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate?
The canonical SMILES for [3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate is CCOP(=O)(OCC)OC1=CC(C)(c2ccc(Cl)c(Cl)c2)CC(C)C1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate?
The InChIKey is IPOBKWAKNGMPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2O4P/c1-5-22-25(21,23-6-2)24-15-9-13(3)11-18(4,12-15)14-7-8-16(19)17(20)10-14/h7-8,10,12-13H,5-6,9,11H2,1-4H3.
What are the key properties of [3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate?
[3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate has a molecular weight of 407.27 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate is sourced from PubChem (CID 68555336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).