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

C22H15Br2N3O3 — CID 135879389

IUPAC6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)ccc1O
InChIInChI=1S/C22H15Br2N3O3/c1-30-19-9-13(7-8-18(19)28)12-25-27-21(14-5-3-2-4-6-14)26-20-16(22(27)29)10-15(23)11-17(20)24/h2-12,28H,1H3/b25-12+
InChIKeyHZZGMOKGRUUSPH-BRJLIKDPSA-N
MW529.19 g/mol
LogP5.18
Rot. Bonds4

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

6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 135879389) has the molecular formula C22H15Br2N3O3 and a molecular weight of 529.19 g/mol. Its IUPAC name is 6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID135879389
Molecular FormulaC22H15Br2N3O3
Molecular Weight529.19 g/mol
Exact Mass526.95
IUPAC Name6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)ccc1O
InChIInChI=1S/C22H15Br2N3O3/c1-30-19-9-13(7-8-18(19)28)12-25-27-21(14-5-3-2-4-6-14)26-20-16(22(27)29)10-15(23)11-17(20)24/h2-12,28H,1H3/b25-12+
InChIKeyHZZGMOKGRUUSPH-BRJLIKDPSA-N
XLogP5.18
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.19
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135576467
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135691281
3-(4-Bromo-3-methylphenyl)-2-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydroquinazolin-4-one
CID 135437037
(e)-3-((2-Hydroxy-3-methoxybenzylidene)amino)-2-methylquinazolin-4(3h)-one
CID 135449582
4(3H)-Quinazolinone, 6,8-dibromo-3-(2-(3,4-dihydroxyphenyl)ethyl)-2-phenyl-
CID 63812
(E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 11048259
3(3,4,5-Trimethoxybenzylideneamino)-6,8-dibromo-2-phenylquinazolin-4(3H)-one
CID 42632293
3(4-Methoxybenzylideneamino)-6,8-dibromo-2-phenylquinazolin-4(3H)-one
CID 42632295
3-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 49846029
3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135539697
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

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 135879389) is 6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is COc1cc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)ccc1O.
What is the InChIKey of 6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is HZZGMOKGRUUSPH-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H15Br2N3O3/c1-30-19-9-13(7-8-18(19)28)12-25-27-21(14-5-3-2-4-6-14)26-20-16(22(27)29)10-15(23)11-17(20)24/h2-12,28H,1H3/b25-12+.
What are the key properties of 6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 529.19 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 135879389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).