[cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate

C15H23NO7P2 — CID 102508728

IUPAC[cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate
SMILESCCOP(=O)(OCC)C(C#N)(OP(=O)(OC)OC)c1ccc(C)cc1
InChIInChI=1S/C15H23NO7P2/c1-6-21-24(17,22-7-2)15(12-16,23-25(18,19-4)20-5)14-10-8-13(3)9-11-14/h8-11H,6-7H2,1-5H3
InChIKeyJJTQWSUXSWXUHI-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.36
Rot. Bonds10

About [cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate

[cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate (PubChem CID 102508728) has the molecular formula C15H23NO7P2 and a molecular weight of 391.30 g/mol. Its IUPAC name is [cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate.

Molecular Properties

Compound Name[cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate
PubChem CID102508728
Molecular FormulaC15H23NO7P2
Molecular Weight391.30 g/mol
Exact Mass391.09
IUPAC Name[cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate
SMILESCCOP(=O)(OCC)C(C#N)(OP(=O)(OC)OC)c1ccc(C)cc1
InChIInChI=1S/C15H23NO7P2/c1-6-21-24(17,22-7-2)15(12-16,23-25(18,19-4)20-5)14-10-8-13(3)9-11-14/h8-11H,6-7H2,1-5H3
InChIKeyJJTQWSUXSWXUHI-UHFFFAOYSA-N
XLogP4.36
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate
CID 23583579
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile
CID 134872139
1-[diethoxyphosphoryl(difluoro)methyl]-4-methoxybenzene
CID 15272442
2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde
CID 11162104
1-[ethoxy-(4-methylphenyl)phosphoryl]-4-methylbenzene
CID 15616106
N-[diethoxyphosphoryl(diphenyl)methyl]-4-methylbenzenesulfonamide
CID 15852324
4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride
CID 21088749
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
CID 170847975
1-[ethoxy(phenyl)phosphoryl]-4-methylbenzene
CID 11543464
2-methanidyl-2-(4-methylphenyl)propanenitrile;yttrium
CID 59837476
benzyl ethyl methyl phosphate
CID 152677778

Frequently Asked Questions

What is the IUPAC name of [cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate?
The IUPAC name of [cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate (CID 102508728) is [cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate.
What is the SMILES notation for [cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate?
The canonical SMILES for [cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate is CCOP(=O)(OCC)C(C#N)(OP(=O)(OC)OC)c1ccc(C)cc1.
What is the InChIKey of [cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate?
The InChIKey is JJTQWSUXSWXUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO7P2/c1-6-21-24(17,22-7-2)15(12-16,23-25(18,19-4)20-5)14-10-8-13(3)9-11-14/h8-11H,6-7H2,1-5H3.
What are the key properties of [cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate?
[cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate has a molecular weight of 391.30 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate is sourced from PubChem (CID 102508728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).