ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate

C29H20F3N3O4 — CID 126295559

IUPACethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)o2)cc1
InChIInChI=1S/C29H20F3N3O4/c1-2-38-28(37)19-12-10-18(11-13-19)25-15-14-22(39-25)17-33-35-26(20-6-5-7-21(16-20)29(30,31)32)34-24-9-4-3-8-23(24)27(35)36/h3-17H,2H2,1H3
InChIKeyMJSARFKKCNNWLP-UHFFFAOYSA-N
MW531.49 g/mol
LogP6.40
Rot. Bonds6

About ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate

ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate (PubChem CID 126295559) has the molecular formula C29H20F3N3O4 and a molecular weight of 531.49 g/mol. Its IUPAC name is ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
PubChem CID126295559
Molecular FormulaC29H20F3N3O4
Molecular Weight531.49 g/mol
Exact Mass531.14
IUPAC Nameethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)o2)cc1
InChIInChI=1S/C29H20F3N3O4/c1-2-38-28(37)19-12-10-18(11-13-19)25-15-14-22(39-25)17-33-35-26(20-6-5-7-21(16-20)29(30,31)32)34-24-9-4-3-8-23(24)27(35)36/h3-17H,2H2,1H3
InChIKeyMJSARFKKCNNWLP-UHFFFAOYSA-N
XLogP6.40
TPSA86.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
CID 126311611
3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126306983
3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126310726
3-[[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409974
ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate
CID 126293032
3-[(3-methylfuran-2-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288265
ethyl 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126285395
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126290501
3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300832
ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126289405
4-[[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126294689

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate (CID 126295559) is ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)o2)cc1.
What is the InChIKey of ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate?
The InChIKey is MJSARFKKCNNWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N3O4/c1-2-38-28(37)19-12-10-18(11-13-19)25-15-14-22(39-25)17-33-35-26(20-6-5-7-21(16-20)29(30,31)32)34-24-9-4-3-8-23(24)27(35)36/h3-17H,2H2,1H3.
What are the key properties of ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate?
ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate has a molecular weight of 531.49 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 126295559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).