6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one

C23H16BrN3O4 — CID 2981193

IUPAC6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
SMILESCOc1ccccc1-n1c(C=Cc2ccc([N+](=O)[O-])cc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C23H16BrN3O4/c1-31-21-5-3-2-4-20(21)26-22(13-8-15-6-10-17(11-7-15)27(29)30)25-19-12-9-16(24)14-18(19)23(26)28/h2-14H,1H3
InChIKeyWYSHZSMNWIAASB-UHFFFAOYSA-N
MW478.30 g/mol
LogP5.24
Rot. Bonds5

About 6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one

6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one (PubChem CID 2981193) has the molecular formula C23H16BrN3O4 and a molecular weight of 478.30 g/mol. Its IUPAC name is 6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
PubChem CID2981193
Molecular FormulaC23H16BrN3O4
Molecular Weight478.30 g/mol
Exact Mass477.03
IUPAC Name6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
SMILESCOc1ccccc1-n1c(C=Cc2ccc([N+](=O)[O-])cc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C23H16BrN3O4/c1-31-21-5-3-2-4-20(21)26-22(13-8-15-6-10-17(11-7-15)27(29)30)25-19-12-9-16(24)14-18(19)23(26)28/h2-14H,1H3
InChIKeyWYSHZSMNWIAASB-UHFFFAOYSA-N
XLogP5.24
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.30
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(Z)-2-(3-bromophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 92912522
3-[2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 15217170
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
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one
CID 4551242
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 4271756
2-[(Z)-2-(2-chlorophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7334797
3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 6238098
3-(2-methoxyphenyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-one
CID 6614301
6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3392791

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one (CID 2981193) is 6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one is COc1ccccc1-n1c(C=Cc2ccc([N+](=O)[O-])cc2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The InChIKey is WYSHZSMNWIAASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O4/c1-31-21-5-3-2-4-20(21)26-22(13-8-15-6-10-17(11-7-15)27(29)30)25-19-12-9-16(24)14-18(19)23(26)28/h2-14H,1H3.
What are the key properties of 6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one has a molecular weight of 478.30 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 2981193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).