4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide

C28H18Br2N4O3 — CID 135873969

IUPAC4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccccc1O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C28H18Br2N4O3/c29-20-14-22-25(23(30)15-20)32-26(17-6-2-1-3-7-17)34(28(22)37)21-12-10-18(11-13-21)27(36)33-31-16-19-8-4-5-9-24(19)35/h1-16,35H,(H,33,36)/b31-16+
InChIKeyBWWGMYSDQZJVCE-WCMJOSRZSA-N
MW618.29 g/mol
LogP6.05
Rot. Bonds5

About 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 135873969) has the molecular formula C28H18Br2N4O3 and a molecular weight of 618.29 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
PubChem CID135873969
Molecular FormulaC28H18Br2N4O3
Molecular Weight618.29 g/mol
Exact Mass615.97
IUPAC Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccccc1O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C28H18Br2N4O3/c29-20-14-22-25(23(30)15-20)32-26(17-6-2-1-3-7-17)34(28(22)37)21-12-10-18(11-13-21)27(36)33-31-16-19-8-4-5-9-24(19)35/h1-16,35H,(H,33,36)/b31-16+
InChIKeyBWWGMYSDQZJVCE-WCMJOSRZSA-N
XLogP6.05
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.29
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide
CID 46854380
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 46854545
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 46855001
6-Bromo-3-(4-(((2-hydroxyphenyl)methylene)amino)phenyl)-2-methyl-4(3H)-quinazolinone
CID 63453
Benzoic acid, 4-((((2-methyl-4-oxo-3(4H)-quinazolinyl)imino)phenylmethyl)azo)-, ((2-hydroxyphenyl)methylene)hydrazide
CID 136106218
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 46854544
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 46854852
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide
CID 46854855
3(2-Hydroxybenzylideneamino)-6,8-dibromo-2-phenylquinazolin-4(3H)-one
CID 135879385
3(4-Hydroxybenzylideneamino)-6,8-dibromo-2-phenylquinazolin-4(3H)-one
CID 135879386
1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135981170
1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135981178

Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide (CID 135873969) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide is O=C(N/N=C/c1ccccc1O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is BWWGMYSDQZJVCE-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H18Br2N4O3/c29-20-14-22-25(23(30)15-20)32-26(17-6-2-1-3-7-17)34(28(22)37)21-12-10-18(11-13-21)27(36)33-31-16-19-8-4-5-9-24(19)35/h1-16,35H,(H,33,36)/b31-16+.
What are the key properties of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide?
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 618.29 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135873969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).