2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one

C21H20N2O3 — CID 118734930

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one
SMILESCCCCn1c(/C=C/c2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C21H20N2O3/c1-2-3-12-23-20(22-17-7-5-4-6-16(17)21(23)24)11-9-15-8-10-18-19(13-15)26-14-25-18/h4-11,13H,2-3,12,14H2,1H3/b11-9+
InChIKeyPQNUJKWUVAIZDQ-PKNBQFBNSA-N
MW348.40 g/mol
LogP4.10
Rot. Bonds5

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one (PubChem CID 118734930) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one
PubChem CID118734930
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one
SMILESCCCCn1c(/C=C/c2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C21H20N2O3/c1-2-3-12-23-20(22-17-7-5-4-6-16(17)21(23)24)11-9-15-8-10-18-19(13-15)26-14-25-18/h4-11,13H,2-3,12,14H2,1H3/b11-9+
InChIKeyPQNUJKWUVAIZDQ-PKNBQFBNSA-N
XLogP4.10
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 3135733
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 3096423
4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine
CID 6212361
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one
CID 135544846
3-ethyl-2-[(Z)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 7334704
3-(2-hydroxyethyl)-2-(2-phenylethenyl)quinazolin-4-one
CID 71374590
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
2-amino-3-butylquinazolin-4-one
CID 71653207
2-[2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 2893509
2-(2-phenylethenyl)-3-(2-phenylethyl)quinazolin-4-one
CID 2940266
1-butyl-2-(2-phenylethenyl)benzimidazole
CID 2896888
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one
CID 138858437

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one (CID 118734930) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one is CCCCn1c(/C=C/c2ccc3c(c2)OCO3)nc2ccccc2c1=O.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one?
The InChIKey is PQNUJKWUVAIZDQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-3-12-23-20(22-17-7-5-4-6-16(17)21(23)24)11-9-15-8-10-18-19(13-15)26-14-25-18/h4-11,13H,2-3,12,14H2,1H3/b11-9+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one has a molecular weight of 348.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one is sourced from PubChem (CID 118734930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).