1-chloro-4-(2-diethoxyphosphorylethynyl)benzene

C12H14ClO3P — CID 11097698

IUPAC1-chloro-4-(2-diethoxyphosphorylethynyl)benzene
SMILESCCOP(=O)(C#Cc1ccc(Cl)cc1)OCC
InChIInChI=1S/C12H14ClO3P/c1-3-15-17(14,16-4-2)10-9-11-5-7-12(13)8-6-11/h5-8H,3-4H2,1-2H3
InChIKeyZMSBLJSNOWLFRO-UHFFFAOYSA-N
MW272.67 g/mol
LogP3.92
Rot. Bonds4

About 1-chloro-4-(2-diethoxyphosphorylethynyl)benzene

1-chloro-4-(2-diethoxyphosphorylethynyl)benzene (PubChem CID 11097698) has the molecular formula C12H14ClO3P and a molecular weight of 272.67 g/mol. Its IUPAC name is 1-chloro-4-(2-diethoxyphosphorylethynyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-diethoxyphosphorylethynyl)benzene
PubChem CID11097698
Molecular FormulaC12H14ClO3P
Molecular Weight272.67 g/mol
Exact Mass272.04
IUPAC Name1-chloro-4-(2-diethoxyphosphorylethynyl)benzene
SMILESCCOP(=O)(C#Cc1ccc(Cl)cc1)OCC
InChIInChI=1S/C12H14ClO3P/c1-3-15-17(14,16-4-2)10-9-11-5-7-12(13)8-6-11/h5-8H,3-4H2,1-2H3
InChIKeyZMSBLJSNOWLFRO-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.67
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-diethoxyphosphorylethynyl)benzene?
The IUPAC name of 1-chloro-4-(2-diethoxyphosphorylethynyl)benzene (CID 11097698) is 1-chloro-4-(2-diethoxyphosphorylethynyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-diethoxyphosphorylethynyl)benzene?
The canonical SMILES for 1-chloro-4-(2-diethoxyphosphorylethynyl)benzene is CCOP(=O)(C#Cc1ccc(Cl)cc1)OCC.
What is the InChIKey of 1-chloro-4-(2-diethoxyphosphorylethynyl)benzene?
The InChIKey is ZMSBLJSNOWLFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClO3P/c1-3-15-17(14,16-4-2)10-9-11-5-7-12(13)8-6-11/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-chloro-4-(2-diethoxyphosphorylethynyl)benzene?
1-chloro-4-(2-diethoxyphosphorylethynyl)benzene has a molecular weight of 272.67 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-diethoxyphosphorylethynyl)benzene is sourced from PubChem (CID 11097698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).