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

C28H17Br2ClN4O2 — CID 46854546

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C28H17Br2ClN4O2/c29-20-14-23-25(24(30)15-20)33-26(18-4-2-1-3-5-18)35(28(23)37)22-12-8-19(9-13-22)27(36)34-32-16-17-6-10-21(31)11-7-17/h1-16H,(H,34,36)/b32-16+
InChIKeyUOBXMKGPAJQOOZ-KPGMTVGESA-N
MW636.73 g/mol
LogP6.99
Rot. Bonds5

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

N-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide (PubChem CID 46854546) has the molecular formula C28H17Br2ClN4O2 and a molecular weight of 636.73 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide
PubChem CID46854546
Molecular FormulaC28H17Br2ClN4O2
Molecular Weight636.73 g/mol
Exact Mass633.94
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C28H17Br2ClN4O2/c29-20-14-23-25(24(30)15-20)33-26(18-4-2-1-3-5-18)35(28(23)37)22-12-8-19(9-13-22)27(36)34-32-16-17-6-10-21(31)11-7-17/h1-16H,(H,34,36)/b32-16+
InChIKeyUOBXMKGPAJQOOZ-KPGMTVGESA-N
XLogP6.99
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide (CID 46854546) is N-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide is O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide?
The InChIKey is UOBXMKGPAJQOOZ-KPGMTVGESA-N. The full InChI is InChI=1S/C28H17Br2ClN4O2/c29-20-14-23-25(24(30)15-20)33-26(18-4-2-1-3-5-18)35(28(23)37)22-12-8-19(9-13-22)27(36)34-32-16-17-6-10-21(31)11-7-17/h1-16H,(H,34,36)/b32-16+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide?
N-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide has a molecular weight of 636.73 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide is sourced from PubChem (CID 46854546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).