methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate

C27H21BrF3N3O5 — CID 126313466

IUPACmethyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
SMILESCCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C27H21BrF3N3O5/c1-3-38-22-12-17(20(28)13-23(22)39-15-24(35)37-2)14-32-34-25(16-7-6-8-18(11-16)27(29,30)31)33-21-10-5-4-9-19(21)26(34)36/h4-14H,3,15H2,1-2H3
InChIKeySGKLGWXWLAQNCK-UHFFFAOYSA-N
MW604.38 g/mol
LogP5.68
Rot. Bonds8

About methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate

methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126313466) has the molecular formula C27H21BrF3N3O5 and a molecular weight of 604.38 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
PubChem CID126313466
Molecular FormulaC27H21BrF3N3O5
Molecular Weight604.38 g/mol
Exact Mass603.06
IUPAC Namemethyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
SMILESCCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C27H21BrF3N3O5/c1-3-38-22-12-17(20(28)13-23(22)39-15-24(35)37-2)14-32-34-25(16-7-6-8-18(11-16)27(29,30)31)33-21-10-5-4-9-19(21)26(34)36/h4-14H,3,15H2,1-2H3
InChIKeySGKLGWXWLAQNCK-UHFFFAOYSA-N
XLogP5.68
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.38
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate with MolForge

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Related Compounds

2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
CID 126287654
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126283271
ethyl 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126285395
3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302220
2-[5-bromo-2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126306634
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-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126290603
3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294431
3-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299546
3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287916
2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126407567
2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126287902

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126313466) is methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate is CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)OC.
What is the InChIKey of methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate?
The InChIKey is SGKLGWXWLAQNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrF3N3O5/c1-3-38-22-12-17(20(28)13-23(22)39-15-24(35)37-2)14-32-34-25(16-7-6-8-18(11-16)27(29,30)31)33-21-10-5-4-9-19(21)26(34)36/h4-14H,3,15H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate?
methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 604.38 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126313466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).