2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide

C28H25Br2ClN4O4 — CID 126325970

IUPAC2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C28H25Br2ClN4O4/c1-3-4-5-26-34-23-11-6-18(29)13-21(23)28(37)35(26)32-15-17-12-24(38-2)25(14-22(17)30)39-16-27(36)33-20-9-7-19(31)8-10-20/h6-15H,3-5,16H2,1-2H3,(H,33,36)
InChIKeyMHBOQBBHFWXREE-UHFFFAOYSA-N
MW676.79 g/mol
LogP6.83
Rot. Bonds10

About 2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide

2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126325970) has the molecular formula C28H25Br2ClN4O4 and a molecular weight of 676.79 g/mol. Its IUPAC name is 2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
PubChem CID126325970
Molecular FormulaC28H25Br2ClN4O4
Molecular Weight676.79 g/mol
Exact Mass673.99
IUPAC Name2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C28H25Br2ClN4O4/c1-3-4-5-26-34-23-11-6-18(29)13-21(23)28(37)35(26)32-15-17-12-24(38-2)25(14-22(17)30)39-16-27(36)33-20-9-7-19(31)8-10-20/h6-15H,3-5,16H2,1-2H3,(H,33,36)
InChIKeyMHBOQBBHFWXREE-UHFFFAOYSA-N
XLogP6.83
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126318837
2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126317366
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126325051
2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126321671
2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126322576
2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126328776
2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126310090
2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126313960
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126319746
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126329318
6-bromo-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318436
6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126327530

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 126325970) is 2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?
The InChIKey is MHBOQBBHFWXREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Br2ClN4O4/c1-3-4-5-26-34-23-11-6-18(29)13-21(23)28(37)35(26)32-15-17-12-24(38-2)25(14-22(17)30)39-16-27(36)33-20-9-7-19(31)8-10-20/h6-15H,3-5,16H2,1-2H3,(H,33,36).
What are the key properties of 2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?
2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 676.79 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126325970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).