3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one

C26H16BrN3O4 — CID 10006675

IUPAC3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1-c1ccc(Br)cc1
InChIInChI=1S/C26H16BrN3O4/c27-18-7-11-19(12-8-18)29-25(28-23-4-2-1-3-22(23)26(29)31)16-14-21-13-15-24(34-21)17-5-9-20(10-6-17)30(32)33/h1-16H/b16-14-
InChIKeySPPNLKNSGVZKFI-PEZBUJJGSA-N
MW514.34 g/mol
LogP6.49
Rot. Bonds5

About 3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one

3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one (PubChem CID 10006675) has the molecular formula C26H16BrN3O4 and a molecular weight of 514.34 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
PubChem CID10006675
Molecular FormulaC26H16BrN3O4
Molecular Weight514.34 g/mol
Exact Mass513.03
IUPAC Name3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1-c1ccc(Br)cc1
InChIInChI=1S/C26H16BrN3O4/c27-18-7-11-19(12-8-18)29-25(28-23-4-2-1-3-22(23)26(29)31)16-14-21-13-15-24(34-21)17-5-9-20(10-6-17)30(32)33/h1-16H/b16-14-
InChIKeySPPNLKNSGVZKFI-PEZBUJJGSA-N
XLogP6.49
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.34
LogP ≤ 56.49
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

3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 177456358
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 5366941
2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3453827
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 3818901
3-(4-bromophenyl)-2-(2-naphthalen-1-ylethenyl)quinazolin-4-one
CID 554530
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 135451284
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
3-(4-bromophenyl)-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
CID 3700273
ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 2904602
3-(4-bromophenyl)-2-[(Z)-2-pyridin-3-ylethenyl]quinazolin-4-one
CID 92919266

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one (CID 10006675) is 3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one is O=c1c2ccccc2nc(/C=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one?
The InChIKey is SPPNLKNSGVZKFI-PEZBUJJGSA-N. The full InChI is InChI=1S/C26H16BrN3O4/c27-18-7-11-19(12-8-18)29-25(28-23-4-2-1-3-22(23)26(29)31)16-14-21-13-15-24(34-21)17-5-9-20(10-6-17)30(32)33/h1-16H/b16-14-.
What are the key properties of 3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one?
3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one has a molecular weight of 514.34 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one is sourced from PubChem (CID 10006675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).