3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one

C24H17N3O5 — CID 45105504

IUPAC3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
SMILESCc1ccc(-n2c(/C=C/c3cc4c(cc3[N+](=O)[O-])OCO4)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H17N3O5/c1-15-6-9-17(10-7-15)26-23(25-19-5-3-2-4-18(19)24(26)28)11-8-16-12-21-22(32-14-31-21)13-20(16)27(29)30/h2-13H,14H2,1H3/b11-8+
InChIKeyYCPSHERFGBWUNO-DHZHZOJOSA-N
MW427.42 g/mol
LogP4.50
Rot. Bonds4

About 3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one

3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one (PubChem CID 45105504) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
PubChem CID45105504
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Name3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
SMILESCc1ccc(-n2c(/C=C/c3cc4c(cc3[N+](=O)[O-])OCO4)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H17N3O5/c1-15-6-9-17(10-7-15)26-23(25-19-5-3-2-4-18(19)24(26)28)11-8-16-12-21-22(32-14-31-21)13-20(16)27(29)30/h2-13H,14H2,1H3/b11-8+
InChIKeyYCPSHERFGBWUNO-DHZHZOJOSA-N
XLogP4.50
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2870120
3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 3135733
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 5366941
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 2880218
3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2958531
3-(4-hydroxyphenyl)-2-[(Z)-2-(2-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 135984240
3-(4-methylphenyl)-2-(2-thiophen-2-ylethenyl)quinazolin-4-one
CID 15999428
3-(4-bromophenyl)-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
CID 3700273
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline
CID 2953977
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 5379493
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
3-(2-methoxyphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2880252

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one (CID 45105504) is 3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one is Cc1ccc(-n2c(/C=C/c3cc4c(cc3[N+](=O)[O-])OCO4)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one?
The InChIKey is YCPSHERFGBWUNO-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H17N3O5/c1-15-6-9-17(10-7-15)26-23(25-19-5-3-2-4-18(19)24(26)28)11-8-16-12-21-22(32-14-31-21)13-20(16)27(29)30/h2-13H,14H2,1H3/b11-8+.
What are the key properties of 3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one?
3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one has a molecular weight of 427.42 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 45105504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).