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

C29H21N5O4 — CID 15217170

IUPAC3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1-n1c(/C=C/c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C29H21N5O4/c1-38-27-19-22(32-31-21-12-15-23(16-13-21)34(36)37)14-17-26(27)33-28(18-11-20-7-3-2-4-8-20)30-25-10-6-5-9-24(25)29(33)35/h2-19H,1H3/b18-11+,32-31+
InChIKeyZKTXMDBRIQUVND-GUUJJOHGSA-N
MW503.52 g/mol
LogP6.89
Rot. Bonds7

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

3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one (PubChem CID 15217170) has the molecular formula C29H21N5O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
PubChem CID15217170
Molecular FormulaC29H21N5O4
Molecular Weight503.52 g/mol
Exact Mass503.16
IUPAC Name3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1-n1c(/C=C/c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C29H21N5O4/c1-38-27-19-22(32-31-21-12-15-23(16-13-21)34(36)37)14-17-26(27)33-28(18-11-20-7-3-2-4-8-20)30-25-10-6-5-9-24(25)29(33)35/h2-19H,1H3/b18-11+,32-31+
InChIKeyZKTXMDBRIQUVND-GUUJJOHGSA-N
XLogP6.89
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 15217168
6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 2981193
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
3-(2-methoxyphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2880252
3-(2-methoxyphenyl)-2-[(Z)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 5345957
3-(5-nitro-2-pyridinyl)-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]quinazolin-4-one
CID 6435970
2-[(Z)-2-(3-bromophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 92912522
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
3-(2-methoxyphenyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-one
CID 6614301
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
2-[2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2880243
2-[(Z)-2-(2-chlorophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7334797

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one?
The IUPAC name of 3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one (CID 15217170) is 3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one?
The canonical SMILES for 3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one is COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1-n1c(/C=C/c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one?
The InChIKey is ZKTXMDBRIQUVND-GUUJJOHGSA-N. The full InChI is InChI=1S/C29H21N5O4/c1-38-27-19-22(32-31-21-12-15-23(16-13-21)34(36)37)14-17-26(27)33-28(18-11-20-7-3-2-4-8-20)30-25-10-6-5-9-24(25)29(33)35/h2-19H,1H3/b18-11+,32-31+.
What are the key properties of 3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one?
3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one has a molecular weight of 503.52 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one is sourced from PubChem (CID 15217170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).