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

C23H24BrN3O4 — CID 126301754

IUPACethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C23H24BrN3O4/c1-5-30-20(28)14-31-19-9-7-6-8-15(19)13-25-27-21(29)17-12-16(24)10-11-18(17)26-22(27)23(2,3)4/h6-13H,5,14H2,1-4H3
InChIKeyFIBZNYLXDQSKPE-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.28
Rot. Bonds6

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

ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126301754) has the molecular formula C23H24BrN3O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
PubChem CID126301754
Molecular FormulaC23H24BrN3O4
Molecular Weight486.37 g/mol
Exact Mass485.10
IUPAC Nameethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C23H24BrN3O4/c1-5-30-20(28)14-31-19-9-7-6-8-15(19)13-25-27-21(29)17-12-16(24)10-11-18(17)26-22(27)23(2,3)4/h6-13H,5,14H2,1-4H3
InChIKeyFIBZNYLXDQSKPE-UHFFFAOYSA-N
XLogP4.28
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126309781
6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126297960
ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate
CID 126299126
4-[[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126307833
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126298328
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126309343
propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate
CID 126293468
3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126308298
ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
CID 126300423
ethyl 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]acetate
CID 126296023
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide
CID 126294809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 126301754) is ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is CCOC(=O)COc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O.
What is the InChIKey of ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The InChIKey is FIBZNYLXDQSKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O4/c1-5-30-20(28)14-31-19-9-7-6-8-15(19)13-25-27-21(29)17-12-16(24)10-11-18(17)26-22(27)23(2,3)4/h6-13H,5,14H2,1-4H3.
What are the key properties of ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 486.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126301754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).