1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene

C13H20ClO3P — CID 135002836

IUPAC1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene
SMILESCCOP(=O)(CC(C)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C13H20ClO3P/c1-4-16-18(15,17-5-2)10-11(3)12-6-8-13(14)9-7-12/h6-9,11H,4-5,10H2,1-3H3
InChIKeyIMCVXQAJJFVBEW-UHFFFAOYSA-N
MW290.73 g/mol
LogP4.71
Rot. Bonds7

About 1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene

1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene (PubChem CID 135002836) has the molecular formula C13H20ClO3P and a molecular weight of 290.73 g/mol. Its IUPAC name is 1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene
PubChem CID135002836
Molecular FormulaC13H20ClO3P
Molecular Weight290.73 g/mol
Exact Mass290.08
IUPAC Name1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene
SMILESCCOP(=O)(CC(C)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C13H20ClO3P/c1-4-16-18(15,17-5-2)10-11(3)12-6-8-13(14)9-7-12/h6-9,11H,4-5,10H2,1-3H3
InChIKeyIMCVXQAJJFVBEW-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene 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 1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene?
The IUPAC name of 1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene (CID 135002836) is 1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene.
What is the SMILES notation for 1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene?
The canonical SMILES for 1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene is CCOP(=O)(CC(C)c1ccc(Cl)cc1)OCC.
What is the InChIKey of 1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene?
The InChIKey is IMCVXQAJJFVBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClO3P/c1-4-16-18(15,17-5-2)10-11(3)12-6-8-13(14)9-7-12/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene?
1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene has a molecular weight of 290.73 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-diethoxyphosphorylpropan-2-yl)benzene is sourced from PubChem (CID 135002836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).