2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C32H24BrN3O4 — CID 126309413

IUPAC2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C32H24BrN3O4/c1-20-11-13-21(14-12-20)19-39-30-25(33)15-22(16-28(30)38-2)18-34-36-31(29-17-23-7-3-6-10-27(23)40-29)35-26-9-5-4-8-24(26)32(36)37/h3-18H,19H2,1-2H3
InChIKeyHSZZOSDGZHEPFH-UHFFFAOYSA-N
MW594.47 g/mol
LogP7.35
Rot. Bonds7

About 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126309413) has the molecular formula C32H24BrN3O4 and a molecular weight of 594.47 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126309413
Molecular FormulaC32H24BrN3O4
Molecular Weight594.47 g/mol
Exact Mass593.10
IUPAC Name2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C32H24BrN3O4/c1-20-11-13-21(14-12-20)19-39-30-25(33)15-22(16-28(30)38-2)18-34-36-31(29-17-23-7-3-6-10-27(23)40-29)35-26-9-5-4-8-24(26)32(36)37/h3-18H,19H2,1-2H3
InChIKeyHSZZOSDGZHEPFH-UHFFFAOYSA-N
XLogP7.35
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.47
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126301697
3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126305709
2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298895
3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126287811
2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126284782
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126295199
2-(1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126294135
2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126294081
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126314998
2-(1-benzofuran-2-yl)-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126301804
3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126311330
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
CID 126285603

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126309413) is 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is HSZZOSDGZHEPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrN3O4/c1-20-11-13-21(14-12-20)19-39-30-25(33)15-22(16-28(30)38-2)18-34-36-31(29-17-23-7-3-6-10-27(23)40-29)35-26-9-5-4-8-24(26)32(36)37/h3-18H,19H2,1-2H3.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 594.47 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126309413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).