3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C27H17BrF3N3O2 — CID 126306983

IUPAC3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCc1ccc(-c2ccc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)o2)c(Br)c1
InChIInChI=1S/C27H17BrF3N3O2/c1-16-9-11-20(22(28)13-16)24-12-10-19(36-24)15-32-34-25(17-5-4-6-18(14-17)27(29,30)31)33-23-8-3-2-7-21(23)26(34)35/h2-15H,1H3
InChIKeyALIYAYSLYUOIRE-UHFFFAOYSA-N
MW552.35 g/mol
LogP7.30
Rot. Bonds4

About 3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126306983) has the molecular formula C27H17BrF3N3O2 and a molecular weight of 552.35 g/mol. Its IUPAC name is 3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126306983
Molecular FormulaC27H17BrF3N3O2
Molecular Weight552.35 g/mol
Exact Mass551.05
IUPAC Name3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCc1ccc(-c2ccc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)o2)c(Br)c1
InChIInChI=1S/C27H17BrF3N3O2/c1-16-9-11-20(22(28)13-16)24-12-10-19(36-24)15-32-34-25(17-5-4-6-18(14-17)27(29,30)31)33-23-8-3-2-7-21(23)26(34)35/h2-15H,1H3
InChIKeyALIYAYSLYUOIRE-UHFFFAOYSA-N
XLogP7.30
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126310726
ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
CID 126295559
3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300832
3-[(3-methylfuran-2-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288265
6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126291154
3-[[3,5-dibromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302085
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
3-[[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409974
3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303154
3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126286127
3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303888
3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300108

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126306983) is 3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is Cc1ccc(-c2ccc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)o2)c(Br)c1.
What is the InChIKey of 3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is ALIYAYSLYUOIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrF3N3O2/c1-16-9-11-20(22(28)13-16)24-12-10-19(36-24)15-32-34-25(17-5-4-6-18(14-17)27(29,30)31)33-23-8-3-2-7-21(23)26(34)35/h2-15H,1H3.
What are the key properties of 3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 552.35 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126306983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).