4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile

C24H20NO4P — CID 56957635

IUPAC4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile
SMILESC=C(C(C)=O)C(c1ccc(C#N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H20NO4P/c1-18(19(2)26)24(21-15-13-20(17-25)14-16-21)30(27,28-22-9-5-3-6-10-22)29-23-11-7-4-8-12-23/h3-16,24H,1H2,2H3
InChIKeyBCRDSDXYIVDSDZ-UHFFFAOYSA-N
MW417.40 g/mol
LogP6.10
Rot. Bonds8

About 4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile

4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile (PubChem CID 56957635) has the molecular formula C24H20NO4P and a molecular weight of 417.40 g/mol. Its IUPAC name is 4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile.

Molecular Properties

Compound Name4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile
PubChem CID56957635
Molecular FormulaC24H20NO4P
Molecular Weight417.40 g/mol
Exact Mass417.11
IUPAC Name4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile
SMILESC=C(C(C)=O)C(c1ccc(C#N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H20NO4P/c1-18(19(2)26)24(21-15-13-20(17-25)14-16-21)30(27,28-22-9-5-3-6-10-22)29-23-11-7-4-8-12-23/h3-16,24H,1H2,2H3
InChIKeyBCRDSDXYIVDSDZ-UHFFFAOYSA-N
XLogP6.10
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.40
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one
CID 56957634
4-[hydroxy(phenoxy)phosphinothioyl]oxybenzonitrile
CID 18783591
4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid
CID 143506400
1-chloro-4-(1-diphenoxyphosphoryl-2-methylideneoctyl)benzene
CID 46867859
2-(4-cyanophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 2711808
4-(4-oxo-1-phenylpentyl)benzonitrile
CID 162418446
tris(4-cyanophenyl) phosphate
CID 23192181
(S)-diphenoxyphosphoryl(phenyl)methanol
CID 36690824
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile
CID 10017840
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
N-[1-(4-cyanophenyl)ethyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 55582792

Frequently Asked Questions

What is the IUPAC name of 4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile?
The IUPAC name of 4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile (CID 56957635) is 4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile.
What is the SMILES notation for 4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile?
The canonical SMILES for 4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile is C=C(C(C)=O)C(c1ccc(C#N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile?
The InChIKey is BCRDSDXYIVDSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20NO4P/c1-18(19(2)26)24(21-15-13-20(17-25)14-16-21)30(27,28-22-9-5-3-6-10-22)29-23-11-7-4-8-12-23/h3-16,24H,1H2,2H3.
What are the key properties of 4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile?
4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile has a molecular weight of 417.40 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile is sourced from PubChem (CID 56957635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).