1-(2-diethoxyphosphorylethynyl)-3-methylbenzene

C13H17O3P — CID 102337418

IUPAC1-(2-diethoxyphosphorylethynyl)-3-methylbenzene
SMILESCCOP(=O)(C#Cc1cccc(C)c1)OCC
InChIInChI=1S/C13H17O3P/c1-4-15-17(14,16-5-2)10-9-13-8-6-7-12(3)11-13/h6-8,11H,4-5H2,1-3H3
InChIKeyAFMDXPDSFUMRRO-UHFFFAOYSA-N
MW252.25 g/mol
LogP3.57
Rot. Bonds4

About 1-(2-diethoxyphosphorylethynyl)-3-methylbenzene

1-(2-diethoxyphosphorylethynyl)-3-methylbenzene (PubChem CID 102337418) has the molecular formula C13H17O3P and a molecular weight of 252.25 g/mol. Its IUPAC name is 1-(2-diethoxyphosphorylethynyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2-diethoxyphosphorylethynyl)-3-methylbenzene
PubChem CID102337418
Molecular FormulaC13H17O3P
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Name1-(2-diethoxyphosphorylethynyl)-3-methylbenzene
SMILESCCOP(=O)(C#Cc1cccc(C)c1)OCC
InChIInChI=1S/C13H17O3P/c1-4-15-17(14,16-5-2)10-9-13-8-6-7-12(3)11-13/h6-8,11H,4-5H2,1-3H3
InChIKeyAFMDXPDSFUMRRO-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 53.57
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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Related Compounds

3-(2-diethoxyphosphorylethynyl)pyridine
CID 11107433
N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline
CID 102153558
2-dibutoxyphosphorylethynylbenzene
CID 10541814
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
CID 70506161
1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
CID 100953017
1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459
2-(3-methylphenyl)ethynamine
CID 139714953
ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene
CID 91739019
diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate
CID 138975409
1-[2-[ethoxy(5-phenylpent-1-en-2-yloxy)phosphoryl]ethynyl]-4-methylbenzene
CID 118218008

Frequently Asked Questions

What is the IUPAC name of 1-(2-diethoxyphosphorylethynyl)-3-methylbenzene?
The IUPAC name of 1-(2-diethoxyphosphorylethynyl)-3-methylbenzene (CID 102337418) is 1-(2-diethoxyphosphorylethynyl)-3-methylbenzene.
What is the SMILES notation for 1-(2-diethoxyphosphorylethynyl)-3-methylbenzene?
The canonical SMILES for 1-(2-diethoxyphosphorylethynyl)-3-methylbenzene is CCOP(=O)(C#Cc1cccc(C)c1)OCC.
What is the InChIKey of 1-(2-diethoxyphosphorylethynyl)-3-methylbenzene?
The InChIKey is AFMDXPDSFUMRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O3P/c1-4-15-17(14,16-5-2)10-9-13-8-6-7-12(3)11-13/h6-8,11H,4-5H2,1-3H3.
What are the key properties of 1-(2-diethoxyphosphorylethynyl)-3-methylbenzene?
1-(2-diethoxyphosphorylethynyl)-3-methylbenzene has a molecular weight of 252.25 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diethoxyphosphorylethynyl)-3-methylbenzene is sourced from PubChem (CID 102337418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).