(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C21H19N3O — CID 135602634

IUPAC(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc(/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H19N3O/c1-21(2,3)16-10-8-14(9-11-16)12-15(13-22)19-23-18-7-5-4-6-17(18)20(25)24-19/h4-12H,1-3H3,(H,23,24,25)/b15-12+
InChIKeyPEAQSRNNIXNIPG-NTCAYCPXSA-N
MW329.40 g/mol
LogP4.28
Rot. Bonds2

About (E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135602634) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135602634
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc(/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H19N3O/c1-21(2,3)16-10-8-14(9-11-16)12-15(13-22)19-23-18-7-5-4-6-17(18)20(25)24-19/h4-12H,1-3H3,(H,23,24,25)/b15-12+
InChIKeyPEAQSRNNIXNIPG-NTCAYCPXSA-N
XLogP4.28
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile
CID 135420594
[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 135711628
(Z)-3-(2-methyl-1H-indol-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822191
3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135544459
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822089
2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 135508694
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 135454464

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135602634) is (E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is CC(C)(C)c1ccc(/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is PEAQSRNNIXNIPG-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H19N3O/c1-21(2,3)16-10-8-14(9-11-16)12-15(13-22)19-23-18-7-5-4-6-17(18)20(25)24-19/h4-12H,1-3H3,(H,23,24,25)/b15-12+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 329.40 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135602634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).