2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate

C19H15F4N2O3- — CID 152647226

IUPAC2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate
SMILESCOc1ccc(C(F)(F)F)cc1N1C(C)=Nc2c(F)cccc2C1CC(=O)[O-]
InChIInChI=1S/C19H16F4N2O3/c1-10-24-18-12(4-3-5-13(18)20)14(9-17(26)27)25(10)15-8-11(19(21,22)23)6-7-16(15)28-2/h3-8,14H,9H2,1-2H3,(H,26,27)/p-1
InChIKeyZGUNTAWSMKISRJ-UHFFFAOYSA-M
MW395.33 g/mol
LogP3.60
Rot. Bonds4

About 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate

2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate (PubChem CID 152647226) has the molecular formula C19H15F4N2O3- and a molecular weight of 395.33 g/mol. Its IUPAC name is 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate.

Molecular Properties

Compound Name2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate
PubChem CID152647226
Molecular FormulaC19H15F4N2O3-
Molecular Weight395.33 g/mol
Exact Mass395.10
IUPAC Name2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate
SMILESCOc1ccc(C(F)(F)F)cc1N1C(C)=Nc2c(F)cccc2C1CC(=O)[O-]
InChIInChI=1S/C19H16F4N2O3/c1-10-24-18-12(4-3-5-13(18)20)14(9-17(26)27)25(10)15-8-11(19(21,22)23)6-7-16(15)28-2/h3-8,14H,9H2,1-2H3,(H,26,27)/p-1
InChIKeyZGUNTAWSMKISRJ-UHFFFAOYSA-M
XLogP3.60
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate?
The IUPAC name of 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate (CID 152647226) is 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate.
What is the SMILES notation for 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate?
The canonical SMILES for 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate is COc1ccc(C(F)(F)F)cc1N1C(C)=Nc2c(F)cccc2C1CC(=O)[O-].
What is the InChIKey of 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate?
The InChIKey is ZGUNTAWSMKISRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16F4N2O3/c1-10-24-18-12(4-3-5-13(18)20)14(9-17(26)27)25(10)15-8-11(19(21,22)23)6-7-16(15)28-2/h3-8,14H,9H2,1-2H3,(H,26,27)/p-1.
What are the key properties of 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate?
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate has a molecular weight of 395.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 152647226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).