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

C23H23Br2N3O4 — CID 126299786

IUPACpropan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Br
InChIInChI=1S/C23H23Br2N3O4/c1-13(2)22-27-19-7-6-16(24)10-17(19)23(30)28(22)26-11-15-5-8-20(18(25)9-15)31-12-21(29)32-14(3)4/h5-11,13-14H,12H2,1-4H3
InChIKeyIYEWUUODCCXGLO-UHFFFAOYSA-N
MW565.26 g/mol
LogP5.26
Rot. Bonds7

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

propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126299786) has the molecular formula C23H23Br2N3O4 and a molecular weight of 565.26 g/mol. Its IUPAC name is propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
PubChem CID126299786
Molecular FormulaC23H23Br2N3O4
Molecular Weight565.26 g/mol
Exact Mass563.01
IUPAC Namepropan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Br
InChIInChI=1S/C23H23Br2N3O4/c1-13(2)22-27-19-7-6-16(24)10-17(19)23(30)28(22)26-11-15-5-8-20(18(25)9-15)31-12-21(29)32-14(3)4/h5-11,13-14H,12H2,1-4H3
InChIKeyIYEWUUODCCXGLO-UHFFFAOYSA-N
XLogP5.26
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.26
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287742
methyl 2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126338721
2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126288600
propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 126285697
propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126327053
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126324821
methyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126292528
propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126298328
propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126292969
ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126291588

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 126299786) is propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Br.
What is the InChIKey of propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The InChIKey is IYEWUUODCCXGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2N3O4/c1-13(2)22-27-19-7-6-16(24)10-17(19)23(30)28(22)26-11-15-5-8-20(18(25)9-15)31-12-21(29)32-14(3)4/h5-11,13-14H,12H2,1-4H3.
What are the key properties of propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate?
propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 565.26 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126299786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).