4-diphenoxyphosphoryl-3-methylbut-2-enenitrile

C17H16NO3P — CID 74317219

IUPAC4-diphenoxyphosphoryl-3-methylbut-2-enenitrile
SMILESCC(=CC#N)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H16NO3P/c1-15(12-13-18)14-22(19,20-16-8-4-2-5-9-16)21-17-10-6-3-7-11-17/h2-12H,14H2,1H3
InChIKeyBSYIWTSEFXVTPC-UHFFFAOYSA-N
MW313.29 g/mol
LogP4.81
Rot. Bonds6

About 4-diphenoxyphosphoryl-3-methylbut-2-enenitrile

4-diphenoxyphosphoryl-3-methylbut-2-enenitrile (PubChem CID 74317219) has the molecular formula C17H16NO3P and a molecular weight of 313.29 g/mol. Its IUPAC name is 4-diphenoxyphosphoryl-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name4-diphenoxyphosphoryl-3-methylbut-2-enenitrile
PubChem CID74317219
Molecular FormulaC17H16NO3P
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name4-diphenoxyphosphoryl-3-methylbut-2-enenitrile
SMILESCC(=CC#N)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H16NO3P/c1-15(12-13-18)14-22(19,20-16-8-4-2-5-9-16)21-17-10-6-3-7-11-17/h2-12H,14H2,1H3
InChIKeyBSYIWTSEFXVTPC-UHFFFAOYSA-N
XLogP4.81
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate
CID 87979302
1-diazo-3-diphenoxyphosphorylpropan-2-one
CID 102530448
[methoxy(prop-2-enyl)phosphoryl]oxybenzene
CID 54095203
2,2-dimethylpropyl(phenoxy)phosphinic acid
CID 20835951
2-trimethylsilylethyl 2-diphenoxyphosphorylacetate
CID 11257863
[2-dimethoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 132915786
diphenyl hydrogen phosphate;dihydrate
CID 21115845
triphenyl phosphate;hydrate
CID 66881958
4-methyl-N-[(4-methylpent-3-enylamino)-phenoxyphosphoryl]pent-3-en-1-amine
CID 162432067
tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate
CID 114986713
2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile
CID 151973157

Frequently Asked Questions

What is the IUPAC name of 4-diphenoxyphosphoryl-3-methylbut-2-enenitrile?
The IUPAC name of 4-diphenoxyphosphoryl-3-methylbut-2-enenitrile (CID 74317219) is 4-diphenoxyphosphoryl-3-methylbut-2-enenitrile.
What is the SMILES notation for 4-diphenoxyphosphoryl-3-methylbut-2-enenitrile?
The canonical SMILES for 4-diphenoxyphosphoryl-3-methylbut-2-enenitrile is CC(=CC#N)CP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 4-diphenoxyphosphoryl-3-methylbut-2-enenitrile?
The InChIKey is BSYIWTSEFXVTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16NO3P/c1-15(12-13-18)14-22(19,20-16-8-4-2-5-9-16)21-17-10-6-3-7-11-17/h2-12H,14H2,1H3.
What are the key properties of 4-diphenoxyphosphoryl-3-methylbut-2-enenitrile?
4-diphenoxyphosphoryl-3-methylbut-2-enenitrile has a molecular weight of 313.29 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenoxyphosphoryl-3-methylbut-2-enenitrile is sourced from PubChem (CID 74317219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).