3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one

C29H21N5O3 — CID 15217168

IUPAC3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
SMILESCc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1-n1c(/C=C/c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C29H21N5O3/c1-20-19-23(32-31-22-12-15-24(16-13-22)34(36)37)14-17-27(20)33-28(18-11-21-7-3-2-4-8-21)30-26-10-6-5-9-25(26)29(33)35/h2-19H,1H3/b18-11+,32-31+
InChIKeyWDPXEWYQGLNTKX-GUUJJOHGSA-N
MW487.52 g/mol
LogP7.19
Rot. Bonds6

About 3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one

3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one (PubChem CID 15217168) has the molecular formula C29H21N5O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
PubChem CID15217168
Molecular FormulaC29H21N5O3
Molecular Weight487.52 g/mol
Exact Mass487.16
IUPAC Name3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
SMILESCc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1-n1c(/C=C/c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C29H21N5O3/c1-20-19-23(32-31-22-12-15-24(16-13-22)34(36)37)14-17-27(20)33-28(18-11-21-7-3-2-4-8-21)30-26-10-6-5-9-25(26)29(33)35/h2-19H,1H3/b18-11+,32-31+
InChIKeyWDPXEWYQGLNTKX-GUUJJOHGSA-N
XLogP7.19
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 15217170
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
3-(4-chloro-2-methylphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 20966750
3-(2-methyl-4-nitrophenyl)-2-phenylquinazolin-4-one
CID 1107668
3-(2,4-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 3756781
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
3-(4-chloro-2-nitrophenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2958531
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
2-[(E)-2-(3-fluorophenyl)ethenyl]-3-(4-iodo-2-methylphenyl)quinazolin-4-one
CID 86771450
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 92522255
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-pyridin-3-ylquinazolin-4-one
CID 6165799

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one?
The IUPAC name of 3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one (CID 15217168) is 3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one?
The canonical SMILES for 3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one is Cc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1-n1c(/C=C/c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one?
The InChIKey is WDPXEWYQGLNTKX-GUUJJOHGSA-N. The full InChI is InChI=1S/C29H21N5O3/c1-20-19-23(32-31-22-12-15-24(16-13-22)34(36)37)14-17-27(20)33-28(18-11-21-7-3-2-4-8-21)30-26-10-6-5-9-25(26)29(33)35/h2-19H,1H3/b18-11+,32-31+.
What are the key properties of 3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one?
3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one has a molecular weight of 487.52 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one is sourced from PubChem (CID 15217168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).