[3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium

C23H17BrN3O3+ — CID 53239597

IUPAC[3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cccc(-n2c(/C=C\c3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H17BrN3O3/c1-30-27(29)19-6-4-5-18(15-19)26-22(14-11-16-9-12-17(24)13-10-16)25-21-8-3-2-7-20(21)23(26)28/h2-15H,1H3/q+1/b14-11-
InChIKeyIVJOGGSFWWEHCY-KAMYIIQDSA-N
MW463.31 g/mol
LogP5.29
Rot. Bonds5

About [3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium

[3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium (PubChem CID 53239597) has the molecular formula C23H17BrN3O3+ and a molecular weight of 463.31 g/mol. Its IUPAC name is [3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium
PubChem CID53239597
Molecular FormulaC23H17BrN3O3+
Molecular Weight463.31 g/mol
Exact Mass462.04
IUPAC Name[3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cccc(-n2c(/C=C\c3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H17BrN3O3/c1-30-27(29)19-6-4-5-18(15-19)26-22(14-11-16-9-12-17(24)13-10-16)25-21-8-3-2-7-20(21)23(26)28/h2-15H,1H3/q+1/b14-11-
InChIKeyIVJOGGSFWWEHCY-KAMYIIQDSA-N
XLogP5.29
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.31
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 135451284
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 92522255
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
2-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 6306933
2-[2-(2-hydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 632826
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410
3-(4-bromophenyl)-2-(2-naphthalen-1-ylethenyl)quinazolin-4-one
CID 554530
2-[(Z)-2-(3-bromophenyl)ethenyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 20966922
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 5379493
3-(4-bromophenyl)-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
CID 3700273

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium?
The IUPAC name of [3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium (CID 53239597) is [3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium.
What is the SMILES notation for [3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium?
The canonical SMILES for [3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium is CO[N+](=O)c1cccc(-n2c(/C=C\c3ccc(Br)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of [3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium?
The InChIKey is IVJOGGSFWWEHCY-KAMYIIQDSA-N. The full InChI is InChI=1S/C23H17BrN3O3/c1-30-27(29)19-6-4-5-18(15-19)26-22(14-11-16-9-12-17(24)13-10-16)25-21-8-3-2-7-20(21)23(26)28/h2-15H,1H3/q+1/b14-11-.
What are the key properties of [3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium?
[3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium has a molecular weight of 463.31 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 53239597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).