3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one

C25H16Br2N4O3 — CID 6474971

IUPAC3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one
SMILESCC1=N/C(=C/c2cc(Br)cc(Br)c2O)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H16Br2N4O3/c1-14-28-21(12-16-11-17(26)13-19(27)22(16)32)25(34)30(14)31-23(15-7-3-2-4-8-15)29-20-10-6-5-9-18(20)24(31)33/h2-13,32H,1H3/b21-12+
InChIKeyATABGOUCXZVXMH-CIAFOILYSA-N
MW580.24 g/mol
LogP5.23
Rot. Bonds3

About 3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one

3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one (PubChem CID 6474971) has the molecular formula C25H16Br2N4O3 and a molecular weight of 580.24 g/mol. Its IUPAC name is 3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one
PubChem CID6474971
Molecular FormulaC25H16Br2N4O3
Molecular Weight580.24 g/mol
Exact Mass577.96
IUPAC Name3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one
SMILESCC1=N/C(=C/c2cc(Br)cc(Br)c2O)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H16Br2N4O3/c1-14-28-21(12-16-11-17(26)13-19(27)22(16)32)25(34)30(14)31-23(15-7-3-2-4-8-15)29-20-10-6-5-9-18(20)24(31)33/h2-13,32H,1H3/b21-12+
InChIKeyATABGOUCXZVXMH-CIAFOILYSA-N
XLogP5.23
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.24
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one (CID 6474971) is 3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one is CC1=N/C(=C/c2cc(Br)cc(Br)c2O)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one?
The InChIKey is ATABGOUCXZVXMH-CIAFOILYSA-N. The full InChI is InChI=1S/C25H16Br2N4O3/c1-14-28-21(12-16-11-17(26)13-19(27)22(16)32)25(34)30(14)31-23(15-7-3-2-4-8-15)29-20-10-6-5-9-18(20)24(31)33/h2-13,32H,1H3/b21-12+.
What are the key properties of 3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one?
3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one has a molecular weight of 580.24 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-phenylquinazolin-4-one is sourced from PubChem (CID 6474971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).