4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile

C21H34NO3P — CID 44563662

IUPAC4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile
SMILESCCCCCCCCCCCCP(=O)(OCC)Oc1ccc(C#N)cc1
InChIInChI=1S/C21H34NO3P/c1-3-5-6-7-8-9-10-11-12-13-18-26(23,24-4-2)25-21-16-14-20(19-22)15-17-21/h14-17H,3-13,18H2,1-2H3
InChIKeyFHIBETIKXBGJPS-UHFFFAOYSA-N
MW379.48 g/mol
LogP7.09
Rot. Bonds15

About 4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile

4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile (PubChem CID 44563662) has the molecular formula C21H34NO3P and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile.

Molecular Properties

Compound Name4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile
PubChem CID44563662
Molecular FormulaC21H34NO3P
Molecular Weight379.48 g/mol
Exact Mass379.23
IUPAC Name4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile
SMILESCCCCCCCCCCCCP(=O)(OCC)Oc1ccc(C#N)cc1
InChIInChI=1S/C21H34NO3P/c1-3-5-6-7-8-9-10-11-12-13-18-26(23,24-4-2)25-21-16-14-20(19-22)15-17-21/h14-17H,3-13,18H2,1-2H3
InChIKeyFHIBETIKXBGJPS-UHFFFAOYSA-N
XLogP7.09
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile?
The IUPAC name of 4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile (CID 44563662) is 4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile.
What is the SMILES notation for 4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile?
The canonical SMILES for 4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile is CCCCCCCCCCCCP(=O)(OCC)Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile?
The InChIKey is FHIBETIKXBGJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34NO3P/c1-3-5-6-7-8-9-10-11-12-13-18-26(23,24-4-2)25-21-16-14-20(19-22)15-17-21/h14-17H,3-13,18H2,1-2H3.
What are the key properties of 4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile?
4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile has a molecular weight of 379.48 g/mol, XLogP of 7.09, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile is sourced from PubChem (CID 44563662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).