1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene

C17H27O4P — CID 135058910

IUPAC1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene
SMILESCCOP(=O)(/C=C/c1cccc(C)c1CC(C)OC)OCC
InChIInChI=1S/C17H27O4P/c1-6-20-22(18,21-7-2)12-11-16-10-8-9-14(3)17(16)13-15(4)19-5/h8-12,15H,6-7,13H2,1-5H3/b12-11+
InChIKeyCZOGVCGFUWJNEG-VAWYXSNFSA-N
MW326.37 g/mol
LogP4.81
Rot. Bonds9

About 1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene

1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene (PubChem CID 135058910) has the molecular formula C17H27O4P and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene.

Molecular Properties

Compound Name1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene
PubChem CID135058910
Molecular FormulaC17H27O4P
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Name1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene
SMILESCCOP(=O)(/C=C/c1cccc(C)c1CC(C)OC)OCC
InChIInChI=1S/C17H27O4P/c1-6-20-22(18,21-7-2)12-11-16-10-8-9-14(3)17(16)13-15(4)19-5/h8-12,15H,6-7,13H2,1-5H3/b12-11+
InChIKeyCZOGVCGFUWJNEG-VAWYXSNFSA-N
XLogP4.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene?
The IUPAC name of 1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene (CID 135058910) is 1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene.
What is the SMILES notation for 1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene?
The canonical SMILES for 1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene is CCOP(=O)(/C=C/c1cccc(C)c1CC(C)OC)OCC.
What is the InChIKey of 1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene?
The InChIKey is CZOGVCGFUWJNEG-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H27O4P/c1-6-20-22(18,21-7-2)12-11-16-10-8-9-14(3)17(16)13-15(4)19-5/h8-12,15H,6-7,13H2,1-5H3/b12-11+.
What are the key properties of 1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene?
1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene has a molecular weight of 326.37 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene is sourced from PubChem (CID 135058910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).