6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

C22H15Br2N3O2 — CID 42632295

IUPAC6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1ccc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C22H15Br2N3O2/c1-29-17-9-7-14(8-10-17)13-25-27-21(15-5-3-2-4-6-15)26-20-18(22(27)28)11-16(23)12-19(20)24/h2-13H,1H3/b25-13+
InChIKeyKSJYSIGQMKPFRM-DHRITJCHSA-N
MW513.19 g/mol
LogP5.48
Rot. Bonds4

About 6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 42632295) has the molecular formula C22H15Br2N3O2 and a molecular weight of 513.19 g/mol. Its IUPAC name is 6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID42632295
Molecular FormulaC22H15Br2N3O2
Molecular Weight513.19 g/mol
Exact Mass510.95
IUPAC Name6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1ccc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C22H15Br2N3O2/c1-29-17-9-7-14(8-10-17)13-25-27-21(15-5-3-2-4-6-15)26-20-18(22(27)28)11-16(23)12-19(20)24/h2-13H,1H3/b25-13+
InChIKeyKSJYSIGQMKPFRM-DHRITJCHSA-N
XLogP5.48
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.19
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 42632295) is 6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is COc1ccc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of 6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is KSJYSIGQMKPFRM-DHRITJCHSA-N. The full InChI is InChI=1S/C22H15Br2N3O2/c1-29-17-9-7-14(8-10-17)13-25-27-21(15-5-3-2-4-6-15)26-20-18(22(27)28)11-16(23)12-19(20)24/h2-13H,1H3/b25-13+.
What are the key properties of 6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 513.19 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 42632295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).