2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one

C28H23BrClN3O3 — CID 126284651

IUPAC2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C28H23BrClN3O3/c1-28(2,3)16-35-24-10-8-17(12-21(24)30)15-31-33-26(32-22-7-5-4-6-20(22)27(33)34)25-14-18-13-19(29)9-11-23(18)36-25/h4-15H,16H2,1-3H3
InChIKeyFPJAQBWQWXGSOD-UHFFFAOYSA-N
MW564.87 g/mol
LogP7.53
Rot. Bonds5

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126284651) has the molecular formula C28H23BrClN3O3 and a molecular weight of 564.87 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126284651
Molecular FormulaC28H23BrClN3O3
Molecular Weight564.87 g/mol
Exact Mass563.06
IUPAC Name2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C28H23BrClN3O3/c1-28(2,3)16-35-24-10-8-17(12-21(24)30)15-31-33-26(32-22-7-5-4-6-20(22)27(33)34)25-14-18-13-19(29)9-11-23(18)36-25/h4-15H,16H2,1-3H3
InChIKeyFPJAQBWQWXGSOD-UHFFFAOYSA-N
XLogP7.53
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.87
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]acetonitrile
CID 126303566
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126299002
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298060
2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126299238
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126299480
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126294333
2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126291890
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126286722
2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292189
2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126310006
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one
CID 126305653
ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 126311822

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126284651) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is CC(C)(C)COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is FPJAQBWQWXGSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrClN3O3/c1-28(2,3)16-35-24-10-8-17(12-21(24)30)15-31-33-26(32-22-7-5-4-6-20(22)27(33)34)25-14-18-13-19(29)9-11-23(18)36-25/h4-15H,16H2,1-3H3.
What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 564.87 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126284651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).