2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide

C32H25F3N4O4 — CID 126286007

IUPAC2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C32H25F3N4O4/c1-2-42-28-17-21(15-16-27(28)43-20-29(40)37-24-11-4-3-5-12-24)19-36-39-30(22-9-8-10-23(18-22)32(33,34)35)38-26-14-7-6-13-25(26)31(39)41/h3-19H,2,20H2,1H3,(H,37,40)
InChIKeyIQYIJEDUEJCRBZ-UHFFFAOYSA-N
MW586.57 g/mol
LogP6.38
Rot. Bonds9

About 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide

2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide (PubChem CID 126286007) has the molecular formula C32H25F3N4O4 and a molecular weight of 586.57 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
PubChem CID126286007
Molecular FormulaC32H25F3N4O4
Molecular Weight586.57 g/mol
Exact Mass586.18
IUPAC Name2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C32H25F3N4O4/c1-2-42-28-17-21(15-16-27(28)43-20-29(40)37-24-11-4-3-5-12-24)19-36-39-30(22-9-8-10-23(18-22)32(33,34)35)38-26-14-7-6-13-25(26)31(39)41/h3-19H,2,20H2,1H3,(H,37,40)
InChIKeyIQYIJEDUEJCRBZ-UHFFFAOYSA-N
XLogP6.38
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126285395
2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
CID 126287654
2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126307286
2-[2-ethoxy-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126302824
2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126408467
N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126306463
N-(4-fluorophenyl)-2-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126308194
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126281690
2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126286191
2-[2-bromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126297804
N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126300662
2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126291218

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide (CID 126286007) is 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide is CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?
The InChIKey is IQYIJEDUEJCRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N4O4/c1-2-42-28-17-21(15-16-27(28)43-20-29(40)37-24-11-4-3-5-12-24)19-36-39-30(22-9-8-10-23(18-22)32(33,34)35)38-26-14-7-6-13-25(26)31(39)41/h3-19H,2,20H2,1H3,(H,37,40).
What are the key properties of 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?
2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide has a molecular weight of 586.57 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126286007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).