2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile

C23H19N3O — CID 175008773

IUPAC2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile
SMILESCC(C)(C)C1=CC(=C(C#N)C#N)C=C(C=Cc2ccc3ncccc3c2)O1
InChIInChI=1S/C23H19N3O/c1-23(2,3)22-13-18(19(14-24)15-25)12-20(27-22)8-6-16-7-9-21-17(11-16)5-4-10-26-21/h4-13H,1-3H3
InChIKeyKHJMBUAZFJGHMI-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.44
Rot. Bonds2

About 2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile

2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile (PubChem CID 175008773) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile
PubChem CID175008773
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile
SMILESCC(C)(C)C1=CC(=C(C#N)C#N)C=C(C=Cc2ccc3ncccc3c2)O1
InChIInChI=1S/C23H19N3O/c1-23(2,3)22-13-18(19(14-24)15-25)12-20(27-22)8-6-16-7-9-21-17(11-16)5-4-10-26-21/h4-13H,1-3H3
InChIKeyKHJMBUAZFJGHMI-UHFFFAOYSA-N
XLogP5.44
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-2-quinolin-6-ylethenyl]quinoline
CID 23251154
6-(2-fluoroprop-1-enyl)quinoline
CID 91586945
6-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline
CID 170319859
(E)-N-methyl-3-quinolin-6-ylprop-2-enamide
CID 143759585
6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinoline
CID 10426212
(Z)-2-(2,6-dichlorobenzoyl)-3-quinolin-6-ylprop-2-enenitrile
CID 55772039
(E)-1-phenyl-3-quinolin-6-ylprop-2-en-1-one
CID 13382828
N-hydroxy-3-quinolin-6-ylprop-2-enamide
CID 85112903
2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961177
6-[(2-methylpropan-2-yl)oxy]quinoline
CID 59854598
(E)-1-(3-chlorophenyl)-3-quinolin-6-ylprop-2-en-1-one
CID 55353592
6-tert-butylquinoline;7-tert-butylquinoline
CID 159076219

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile (CID 175008773) is 2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile is CC(C)(C)C1=CC(=C(C#N)C#N)C=C(C=Cc2ccc3ncccc3c2)O1.
What is the InChIKey of 2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile?
The InChIKey is KHJMBUAZFJGHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O/c1-23(2,3)22-13-18(19(14-24)15-25)12-20(27-22)8-6-16-7-9-21-17(11-16)5-4-10-26-21/h4-13H,1-3H3.
What are the key properties of 2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile?
2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile has a molecular weight of 353.43 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 175008773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).