2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one

C22H14BrN3O4 — CID 135451284

IUPAC2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H14BrN3O4/c23-15-9-10-20(27)14(12-15)8-11-21-24-19-7-2-1-6-18(19)22(28)25(21)16-4-3-5-17(13-16)26(29)30/h1-13,27H/b11-8+
InChIKeyCCKIOLOMGSGSLG-DHZHZOJOSA-N
MW464.28 g/mol
LogP4.93
Rot. Bonds4

About 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one

2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one (PubChem CID 135451284) has the molecular formula C22H14BrN3O4 and a molecular weight of 464.28 g/mol. Its IUPAC name is 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
PubChem CID135451284
Molecular FormulaC22H14BrN3O4
Molecular Weight464.28 g/mol
Exact Mass463.02
IUPAC Name2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H14BrN3O4/c23-15-9-10-20(27)14(12-15)8-11-21-24-19-7-2-1-6-18(19)22(28)25(21)16-4-3-5-17(13-16)26(29)30/h1-13,27H/b11-8+
InChIKeyCCKIOLOMGSGSLG-DHZHZOJOSA-N
XLogP4.93
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.28
LogP ≤ 54.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one (CID 135451284) is 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one?
The InChIKey is CCKIOLOMGSGSLG-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H14BrN3O4/c23-15-9-10-20(27)14(12-15)8-11-21-24-19-7-2-1-6-18(19)22(28)25(21)16-4-3-5-17(13-16)26(29)30/h1-13,27H/b11-8+.
What are the key properties of 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one?
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one has a molecular weight of 464.28 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 135451284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).