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

C24H16N2O5 — CID 3135733

IUPAC3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc3c(c2)OCO3)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C24H16N2O5/c27-24-17-3-1-2-4-18(17)25-23(10-6-15-5-8-19-21(11-15)30-13-28-19)26(24)16-7-9-20-22(12-16)31-14-29-20/h1-12H,13-14H2
InChIKeyYIUCWMQWWLSPTF-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.01
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one (PubChem CID 3135733) has the molecular formula C24H16N2O5 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
PubChem CID3135733
Molecular FormulaC24H16N2O5
Molecular Weight412.40 g/mol
Exact Mass412.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc3c(c2)OCO3)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C24H16N2O5/c27-24-17-3-1-2-4-18(17)25-23(10-6-15-5-8-19-21(11-15)30-13-28-19)26(24)16-7-9-20-22(12-16)31-14-29-20/h1-12H,13-14H2
InChIKeyYIUCWMQWWLSPTF-UHFFFAOYSA-N
XLogP4.01
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one with MolForge

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 3096423
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one
CID 118734930
2-[2-(4-hydroxyphenyl)ethenyl]-3-naphthalen-2-ylquinazolin-4-one
CID 3776041
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 45105504
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 2880218
2-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(4-hydroxyphenyl)quinazolin-4-one
CID 92955316
3-(3-chlorophenyl)-2-[2-(2-chlorophenyl)ethenyl]quinazolin-4-one
CID 2965083
3-(4-hydroxyphenyl)-2-[(Z)-2-(2-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 135984240
4-[2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 135419107
3-(3-aminophenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 78322132

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one (CID 3135733) is 3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one is O=c1c2ccccc2nc(C=Cc2ccc3c(c2)OCO3)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one?
The InChIKey is YIUCWMQWWLSPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O5/c27-24-17-3-1-2-4-18(17)25-23(10-6-15-5-8-19-21(11-15)30-13-28-19)26(24)16-7-9-20-22(12-16)31-14-29-20/h1-12H,13-14H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one?
3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one has a molecular weight of 412.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 3135733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).