propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate

C27H21BrF3N3O4 — CID 126290603

IUPACpropan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C27H21BrF3N3O4/c1-16(2)38-24(35)15-37-23-11-10-20(28)13-18(23)14-32-34-25(17-6-5-7-19(12-17)27(29,30)31)33-22-9-4-3-8-21(22)26(34)36/h3-14,16H,15H2,1-2H3
InChIKeySYKJVISTEIPUDI-UHFFFAOYSA-N
MW588.38 g/mol
LogP6.06
Rot. Bonds7

About propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate

propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126290603) has the molecular formula C27H21BrF3N3O4 and a molecular weight of 588.38 g/mol. Its IUPAC name is propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
PubChem CID126290603
Molecular FormulaC27H21BrF3N3O4
Molecular Weight588.38 g/mol
Exact Mass587.07
IUPAC Namepropan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C27H21BrF3N3O4/c1-16(2)38-24(35)15-37-23-11-10-20(28)13-18(23)14-32-34-25(17-6-5-7-19(12-17)27(29,30)31)33-22-9-4-3-8-21(22)26(34)36/h3-14,16H,15H2,1-2H3
InChIKeySYKJVISTEIPUDI-UHFFFAOYSA-N
XLogP6.06
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.38
LogP ≤ 56.06
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-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate with MolForge

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Related Compounds

2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126300085
3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282458
propan-2-yl 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126310596
propan-2-yl 2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126308441
2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126291218
3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126307631
methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126313466
ethyl 2-[4-bromo-2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126299209
propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126298235
3-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287908
propan-2-yl 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126304192
propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126298328

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126290603) is propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.
What is the InChIKey of propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate?
The InChIKey is SYKJVISTEIPUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrF3N3O4/c1-16(2)38-24(35)15-37-23-11-10-20(28)13-18(23)14-32-34-25(17-6-5-7-19(12-17)27(29,30)31)33-22-9-4-3-8-21(22)26(34)36/h3-14,16H,15H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate?
propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 588.38 g/mol, XLogP of 6.06, 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-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126290603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).