2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile

C24H27N2O3P — CID 22716731

IUPAC2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile
SMILESCCOP(=O)(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)OCC
InChIInChI=1S/C24H27N2O3P/c1-5-28-30(27,29-6-2)16-18-9-7-10-19(13-18)22-15-21(24(3,4)17-25)14-20-11-8-12-26-23(20)22/h7-15H,5-6,16H2,1-4H3
InChIKeyXCYKIKXOYBQVRY-UHFFFAOYSA-N
MW422.47 g/mol
LogP6.47
Rot. Bonds8

About 2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile

2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile (PubChem CID 22716731) has the molecular formula C24H27N2O3P and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile
PubChem CID22716731
Molecular FormulaC24H27N2O3P
Molecular Weight422.47 g/mol
Exact Mass422.18
IUPAC Name2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile
SMILESCCOP(=O)(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)OCC
InChIInChI=1S/C24H27N2O3P/c1-5-28-30(27,29-6-2)16-18-9-7-10-19(13-18)22-15-21(24(3,4)17-25)14-20-11-8-12-26-23(20)22/h7-15H,5-6,16H2,1-4H3
InChIKeyXCYKIKXOYBQVRY-UHFFFAOYSA-N
XLogP6.47
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile (CID 22716731) is 2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile is CCOP(=O)(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)OCC.
What is the InChIKey of 2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is XCYKIKXOYBQVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2O3P/c1-5-28-30(27,29-6-2)16-18-9-7-10-19(13-18)22-15-21(24(3,4)17-25)14-20-11-8-12-26-23(20)22/h7-15H,5-6,16H2,1-4H3.
What are the key properties of 2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile?
2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 422.47 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-(diethoxyphosphorylmethyl)phenyl]quinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 22716731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).