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

C26H19BrClN3O4 — CID 126313848

IUPAC2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C26H19BrClN3O4/c1-3-34-24-16(11-18(28)13-22(24)33-2)14-29-31-25(30-20-7-5-4-6-19(20)26(31)32)23-12-15-10-17(27)8-9-21(15)35-23/h4-14H,3H2,1-2H3
InChIKeyUQRJBSQSRCHRMV-UHFFFAOYSA-N
MW552.81 g/mol
LogP6.52
Rot. Bonds6

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126313848) has the molecular formula C26H19BrClN3O4 and a molecular weight of 552.81 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126313848
Molecular FormulaC26H19BrClN3O4
Molecular Weight552.81 g/mol
Exact Mass551.02
IUPAC Name2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C26H19BrClN3O4/c1-3-34-24-16(11-18(28)13-22(24)33-2)14-29-31-25(30-20-7-5-4-6-19(20)26(31)32)23-12-15-10-17(27)8-9-21(15)35-23/h4-14H,3H2,1-2H3
InChIKeyUQRJBSQSRCHRMV-UHFFFAOYSA-N
XLogP6.52
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 56.52
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-(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-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126300999
ethyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
CID 126288744
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126301254
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-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126282708
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-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126285374
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126289333
ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate
CID 126285636
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126282155

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one (CID 126313848) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one is CCOc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC.
What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is UQRJBSQSRCHRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrClN3O4/c1-3-34-24-16(11-18(28)13-22(24)33-2)14-29-31-25(30-20-7-5-4-6-19(20)26(31)32)23-12-15-10-17(27)8-9-21(15)35-23/h4-14H,3H2,1-2H3.
What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 552.81 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126313848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).