3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C31H23BrF3N3O3 — CID 126283271

IUPAC3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C31H23BrF3N3O3/c1-2-40-27-16-22(25(32)17-28(27)41-19-20-9-4-3-5-10-20)18-36-38-29(21-11-8-12-23(15-21)31(33,34)35)37-26-14-7-6-13-24(26)30(38)39/h3-18H,2,19H2,1H3
InChIKeyZDPDHLBIEOKQFY-UHFFFAOYSA-N
MW622.44 g/mol
LogP7.70
Rot. Bonds8

About 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126283271) has the molecular formula C31H23BrF3N3O3 and a molecular weight of 622.44 g/mol. Its IUPAC name is 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126283271
Molecular FormulaC31H23BrF3N3O3
Molecular Weight622.44 g/mol
Exact Mass621.09
IUPAC Name3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C31H23BrF3N3O3/c1-2-40-27-16-22(25(32)17-28(27)41-19-20-9-4-3-5-10-20)18-36-38-29(21-11-8-12-23(15-21)31(33,34)35)37-26-14-7-6-13-24(26)30(38)39/h3-18H,2,19H2,1H3
InChIKeyZDPDHLBIEOKQFY-UHFFFAOYSA-N
XLogP7.70
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.44
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126313466
2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
CID 126287654
3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294431
2-[5-bromo-2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126306634
3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314574
3-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126306457
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
3-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287908
ethyl (2R)-2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126304854
3-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126308153
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126311604

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126283271) is 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is ZDPDHLBIEOKQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrF3N3O3/c1-2-40-27-16-22(25(32)17-28(27)41-19-20-9-4-3-5-10-20)18-36-38-29(21-11-8-12-23(15-21)31(33,34)35)37-26-14-7-6-13-24(26)30(38)39/h3-18H,2,19H2,1H3.
What are the key properties of 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 622.44 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126283271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).