2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

C32H23F4IN4O4 — CID 126307286

IUPAC2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESCCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C32H23F4IN4O4/c1-2-44-27-14-19(13-25(37)29(27)45-18-28(42)39-23-10-6-9-22(33)16-23)17-38-41-30(20-7-5-8-21(15-20)32(34,35)36)40-26-12-4-3-11-24(26)31(41)43/h3-17H,2,18H2,1H3,(H,39,42)
InChIKeyZTXXXFVVSKMQEF-UHFFFAOYSA-N
MW730.46 g/mol
LogP7.12
Rot. Bonds9

About 2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126307286) has the molecular formula C32H23F4IN4O4 and a molecular weight of 730.46 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
PubChem CID126307286
Molecular FormulaC32H23F4IN4O4
Molecular Weight730.46 g/mol
Exact Mass730.07
IUPAC Name2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESCCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C32H23F4IN4O4/c1-2-44-27-14-19(13-25(37)29(27)45-18-28(42)39-23-10-6-9-22(33)16-23)17-38-41-30(20-7-5-8-21(15-20)32(34,35)36)40-26-12-4-3-11-24(26)31(41)43/h3-17H,2,18H2,1H3,(H,39,42)
InChIKeyZTXXXFVVSKMQEF-UHFFFAOYSA-N
XLogP7.12
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.46
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-ethoxy-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126302824
N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126306463
2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
CID 126286007
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
3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312353
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126281690
4-[[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126294689
2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]-N-(3-fluorophenyl)acetamide
CID 126289601
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-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126406766
ethyl 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126285395
2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126410249

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 126307286) is 2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The InChIKey is ZTXXXFVVSKMQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F4IN4O4/c1-2-44-27-14-19(13-25(37)29(27)45-18-28(42)39-23-10-6-9-22(33)16-23)17-38-41-30(20-7-5-8-21(15-20)32(34,35)36)40-26-12-4-3-11-24(26)31(41)43/h3-17H,2,18H2,1H3,(H,39,42).
What are the key properties of 2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 730.46 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126307286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).