methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate

C22H22BrN3O4 — CID 126331456

IUPACmethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC)c1
InChIInChI=1S/C22H22BrN3O4/c1-3-4-8-20-25-19-10-9-16(23)12-18(19)22(28)26(20)24-13-15-6-5-7-17(11-15)30-14-21(27)29-2/h5-7,9-13H,3-4,8,14H2,1-2H3
InChIKeyXWHNQIUADWRJMQ-UHFFFAOYSA-N
MW472.34 g/mol
LogP3.94
Rot. Bonds8

About methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate

methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126331456) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
PubChem CID126331456
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Namemethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC)c1
InChIInChI=1S/C22H22BrN3O4/c1-3-4-8-20-25-19-10-9-16(23)12-18(19)22(28)26(20)24-13-15-6-5-7-17(11-15)30-14-21(27)29-2/h5-7,9-13H,3-4,8,14H2,1-2H3
InChIKeyXWHNQIUADWRJMQ-UHFFFAOYSA-N
XLogP3.94
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.94
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-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126315348
6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126327572
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126325051
methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126329987
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126332392
6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126322169
methyl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126321176
6-bromo-3-[(3-ethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287570
6-bromo-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126316193
6-bromo-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332562
ethyl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126286854
propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126325308

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 126331456) is methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The InChIKey is XWHNQIUADWRJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-3-4-8-20-25-19-10-9-16(23)12-18(19)22(28)26(20)24-13-15-6-5-7-17(11-15)30-14-21(27)29-2/h5-7,9-13H,3-4,8,14H2,1-2H3.
What are the key properties of methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 472.34 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126331456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).