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

C26H20BrN3O4 — CID 126295537

IUPAC3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCCOc1ccc(Br)cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C26H20BrN3O4/c1-3-33-21-12-11-17(27)13-16(21)15-28-30-25(29-20-8-5-4-7-18(20)26(30)31)24-14-19-22(32-2)9-6-10-23(19)34-24/h4-15H,3H2,1-2H3
InChIKeyMGTYNPWXFUMXFK-UHFFFAOYSA-N
MW518.37 g/mol
LogP5.86
Rot. Bonds6

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

3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126295537) has the molecular formula C26H20BrN3O4 and a molecular weight of 518.37 g/mol. Its IUPAC name is 3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
PubChem CID126295537
Molecular FormulaC26H20BrN3O4
Molecular Weight518.37 g/mol
Exact Mass517.06
IUPAC Name3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCCOc1ccc(Br)cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C26H20BrN3O4/c1-3-33-21-12-11-17(27)13-16(21)15-28-30-25(29-20-8-5-4-7-18(20)26(30)31)24-14-19-22(32-2)9-6-10-23(19)34-24/h4-15H,3H2,1-2H3
InChIKeyMGTYNPWXFUMXFK-UHFFFAOYSA-N
XLogP5.86
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.37
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one with MolForge

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Related Compounds

(2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126288456
3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126304742
3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126293684
3-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126313952
3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126283773
3-[[2,3-dibromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126302491
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290327
3-[[5-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126301347
3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126285824
3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126302535
3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126311330
2-(4-methoxy-1-benzofuran-2-yl)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126305318

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126295537) is 3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is CCOc1ccc(Br)cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O.
What is the InChIKey of 3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is MGTYNPWXFUMXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O4/c1-3-33-21-12-11-17(27)13-16(21)15-28-30-25(29-20-8-5-4-7-18(20)26(30)31)24-14-19-22(32-2)9-6-10-23(19)34-24/h4-15H,3H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 518.37 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126295537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).