2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one

C32H23Br2N3O4 — CID 126287462

IUPAC2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccccc1
InChIInChI=1S/C32H23Br2N3O4/c1-2-39-26-17-22(28(33)29(34)30(26)40-19-20-10-4-3-5-11-20)18-35-37-31(27-16-21-12-6-9-15-25(21)41-27)36-24-14-8-7-13-23(24)32(37)38/h3-18H,2,19H2,1H3
InChIKeyCXLLBJGLXUWJMS-UHFFFAOYSA-N
MW673.36 g/mol
LogP8.19
Rot. Bonds8

About 2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126287462) has the molecular formula C32H23Br2N3O4 and a molecular weight of 673.36 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126287462
Molecular FormulaC32H23Br2N3O4
Molecular Weight673.36 g/mol
Exact Mass671.01
IUPAC Name2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccccc1
InChIInChI=1S/C32H23Br2N3O4/c1-2-39-26-17-22(28(33)29(34)30(26)40-19-20-10-4-3-5-11-20)18-35-37-31(27-16-21-12-6-9-15-25(21)41-27)36-24-14-8-7-13-23(24)32(37)38/h3-18H,2,19H2,1H3
InChIKeyCXLLBJGLXUWJMS-UHFFFAOYSA-N
XLogP8.19
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.36
LogP ≤ 58.19
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-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126305576
2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126289243
2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126310670
2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126307360
2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126307812
3-[[2,3-dibromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126302491
2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126288989
2-(1-benzofuran-2-yl)-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126283122
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,3-dibromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126294536
2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126307025
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 126303394
2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126284994

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (CID 126287462) is 2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccccc1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is CXLLBJGLXUWJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Br2N3O4/c1-2-39-26-17-22(28(33)29(34)30(26)40-19-20-10-4-3-5-11-20)18-35-37-31(27-16-21-12-6-9-15-25(21)41-27)36-24-14-8-7-13-23(24)32(37)38/h3-18H,2,19H2,1H3.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 673.36 g/mol, XLogP of 8.19, 8 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-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126287462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).