(E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile

C24H22NO2P — CID 167207864

IUPAC(E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile
SMILESCC(C)(c1ccc(O)c(/C=C/C#N)c1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22NO2P/c1-24(2,20-15-16-23(26)19(18-20)10-9-17-25)28(27,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,18,26H,1-2H3/b10-9+
InChIKeySKNCPRPNSMYOIV-MDZDMXLPSA-N
MW387.42 g/mol
LogP5.18
Rot. Bonds5

About (E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile

(E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile (PubChem CID 167207864) has the molecular formula C24H22NO2P and a molecular weight of 387.42 g/mol. Its IUPAC name is (E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile
PubChem CID167207864
Molecular FormulaC24H22NO2P
Molecular Weight387.42 g/mol
Exact Mass387.14
IUPAC Name(E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile
SMILESCC(C)(c1ccc(O)c(/C=C/C#N)c1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22NO2P/c1-24(2,20-15-16-23(26)19(18-20)10-9-17-25)28(27,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,18,26H,1-2H3/b10-9+
InChIKeySKNCPRPNSMYOIV-MDZDMXLPSA-N
XLogP5.18
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.42
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(5-chloro-2-hydroxyphenyl)prop-2-enenitrile
CID 169483116
4-tert-butyl-2-[(phenylhydrazinylidene)methyl]phenol
CID 169381697
2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
CID 87741445
1-diphenylphosphoryl-1-phenylethanol
CID 155934602
4-tert-butyl-2-(4-hydroxybut-1-enyl)phenol
CID 170477115
2-[tert-butyl(phenyl)phosphoryl]phenol
CID 127258156
4-tert-butyl-2-(3-hydroxyprop-1-enyl)phenol
CID 169453803
2-(2-cyanoethenyl)benzamide
CID 131884772
3-(2-ethylphenyl)prop-2-enenitrile
CID 76943440
3-(3-cyanoprop-1-enyl)-4-hydroxybenzoic acid
CID 170800016
4-tert-butyl-2-[diphenylphosphoryl(ethyl)amino]phenol
CID 134935946
methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
CID 163217030

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile (CID 167207864) is (E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile is CC(C)(c1ccc(O)c(/C=C/C#N)c1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile?
The InChIKey is SKNCPRPNSMYOIV-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H22NO2P/c1-24(2,20-15-16-23(26)19(18-20)10-9-17-25)28(27,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,18,26H,1-2H3/b10-9+.
What are the key properties of (E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile?
(E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile has a molecular weight of 387.42 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-diphenylphosphorylpropan-2-yl)-2-hydroxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 167207864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).