2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile

C24H19N3O2 — CID 15989243

IUPAC2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile
SMILESCCc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1
InChIInChI=1S/C24H19N3O2/c1-2-17-11-13-20(14-12-17)27-23(28)21-9-5-6-10-22(21)26(24(27)29)16-19-8-4-3-7-18(19)15-25/h3-14H,2,16H2,1H3
InChIKeyOFELATULLJQZKE-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.63
Rot. Bonds4

About 2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile

2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile (PubChem CID 15989243) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile
PubChem CID15989243
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile
SMILESCCc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1
InChIInChI=1S/C24H19N3O2/c1-2-17-11-13-20(14-12-17)27-23(28)21-9-5-6-10-22(21)26(24(27)29)16-19-8-4-3-7-18(19)15-25/h3-14H,2,16H2,1H3
InChIKeyOFELATULLJQZKE-UHFFFAOYSA-N
XLogP3.63
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile (CID 15989243) is 2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile is CCc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1.
What is the InChIKey of 2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile?
The InChIKey is OFELATULLJQZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2/c1-2-17-11-13-20(14-12-17)27-23(28)21-9-5-6-10-22(21)26(24(27)29)16-19-8-4-3-7-18(19)15-25/h3-14H,2,16H2,1H3.
What are the key properties of 2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile?
2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile has a molecular weight of 381.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethylphenyl)-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 15989243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).