(E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

C15H21N2O3P — CID 5388619

IUPAC(E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C15H21N2O3P/c1-5-19-21(18,20-6-2)15(12-16)11-13-7-9-14(10-8-13)17(3)4/h7-11H,5-6H2,1-4H3/b15-11+
InChIKeyCBROYSPZMNALMV-RVDMUPIBSA-N
MW308.32 g/mol
LogP3.88
Rot. Bonds7

About (E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

(E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (PubChem CID 5388619) has the molecular formula C15H21N2O3P and a molecular weight of 308.32 g/mol. Its IUPAC name is (E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
PubChem CID5388619
Molecular FormulaC15H21N2O3P
Molecular Weight308.32 g/mol
Exact Mass308.13
IUPAC Name(E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C15H21N2O3P/c1-5-19-21(18,20-6-2)15(12-16)11-13-7-9-14(10-8-13)17(3)4/h7-11H,5-6H2,1-4H3/b15-11+
InChIKeyCBROYSPZMNALMV-RVDMUPIBSA-N
XLogP3.88
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (CID 5388619) is (E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is CCOP(=O)(OCC)/C(C#N)=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The InChIKey is CBROYSPZMNALMV-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H21N2O3P/c1-5-19-21(18,20-6-2)15(12-16)11-13-7-9-14(10-8-13)17(3)4/h7-11H,5-6H2,1-4H3/b15-11+.
What are the key properties of (E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
(E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile has a molecular weight of 308.32 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diethoxyphosphoryl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 5388619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).