ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate

C22H22BrN3O4 — CID 126291588

IUPACethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C22H22BrN3O4/c1-4-29-20(27)13-30-17-8-5-15(6-9-17)12-24-26-21(14(2)3)25-19-10-7-16(23)11-18(19)22(26)28/h5-12,14H,4,13H2,1-3H3
InChIKeyWSPHDWSNAZPMMT-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.11
Rot. Bonds7

About ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate

ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126291588) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
PubChem CID126291588
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Nameethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C22H22BrN3O4/c1-4-29-20(27)13-30-17-8-5-15(6-9-17)12-24-26-21(14(2)3)25-19-10-7-16(23)11-18(19)22(26)28/h5-12,14H,4,13H2,1-3H3
InChIKeyWSPHDWSNAZPMMT-UHFFFAOYSA-N
XLogP4.11
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126286854
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126287628
ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126312135
ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126288439
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126312292
6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126288246
ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate
CID 126321876
ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126319489
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297307
propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126299786
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 126304438
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126312078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 126291588) is ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The InChIKey is WSPHDWSNAZPMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-4-29-20(27)13-30-17-8-5-15(6-9-17)12-24-26-21(14(2)3)25-19-10-7-16(23)11-18(19)22(26)28/h5-12,14H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate?
ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 472.34 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126291588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).