2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one

C26H20ClN3O4 — CID 126300999

IUPAC2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C26H20ClN3O4/c1-3-33-24-17(12-18(27)14-22(24)32-2)15-28-30-25(23-13-16-8-4-7-11-21(16)34-23)29-20-10-6-5-9-19(20)26(30)31/h4-15H,3H2,1-2H3
InChIKeyNATCXHCKHJVEOG-UHFFFAOYSA-N
MW473.92 g/mol
LogP5.75
Rot. Bonds6

About 2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126300999) has the molecular formula C26H20ClN3O4 and a molecular weight of 473.92 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126300999
Molecular FormulaC26H20ClN3O4
Molecular Weight473.92 g/mol
Exact Mass473.11
IUPAC Name2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C26H20ClN3O4/c1-3-33-24-17(12-18(27)14-22(24)32-2)15-28-30-25(23-13-16-8-4-7-11-21(16)34-23)29-20-10-6-5-9-19(20)26(30)31/h4-15H,3H2,1-2H3
InChIKeyNATCXHCKHJVEOG-UHFFFAOYSA-N
XLogP5.75
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.92
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one with MolForge

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Related Compounds

ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
CID 126307367
2-(1-benzofuran-2-yl)-3-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126295781
2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126313848
propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
CID 126311819
2-(5-chloro-1-benzofuran-2-yl)-3-[(5-chloro-2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294784
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126288773
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126285178
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126301010
ethyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
CID 126288744
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126311776
2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126308556
2-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137089940

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one (CID 126300999) is 2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one is CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is NATCXHCKHJVEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O4/c1-3-33-24-17(12-18(27)14-22(24)32-2)15-28-30-25(23-13-16-8-4-7-11-21(16)34-23)29-20-10-6-5-9-19(20)26(30)31/h4-15H,3H2,1-2H3.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 473.92 g/mol, XLogP of 5.75, 6 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-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126300999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).