ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate

C22H21F3N2O2 — CID 166735027

IUPACethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate
SMILESCCOC(=O)CC(C)c1ccc2nc(C)nc(-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C22H21F3N2O2/c1-4-29-20(28)10-13(2)15-8-9-19-18(12-15)21(27-14(3)26-19)16-6-5-7-17(11-16)22(23,24)25/h5-9,11-13H,4,10H2,1-3H3
InChIKeyMHQWUUOOTPRHBL-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.68
Rot. Bonds5

About ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate

ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate (PubChem CID 166735027) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate
PubChem CID166735027
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Nameethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate
SMILESCCOC(=O)CC(C)c1ccc2nc(C)nc(-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C22H21F3N2O2/c1-4-29-20(28)10-13(2)15-8-9-19-18(12-15)21(27-14(3)26-19)16-6-5-7-17(11-16)22(23,24)25/h5-9,11-13H,4,10H2,1-3H3
InChIKeyMHQWUUOOTPRHBL-UHFFFAOYSA-N
XLogP5.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate?
The IUPAC name of ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate (CID 166735027) is ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate.
What is the SMILES notation for ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate?
The canonical SMILES for ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate is CCOC(=O)CC(C)c1ccc2nc(C)nc(-c3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate?
The InChIKey is MHQWUUOOTPRHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-4-29-20(28)10-13(2)15-8-9-19-18(12-15)21(27-14(3)26-19)16-6-5-7-17(11-16)22(23,24)25/h5-9,11-13H,4,10H2,1-3H3.
What are the key properties of ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate?
ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate has a molecular weight of 402.42 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]quinazolin-6-yl]butanoate is sourced from PubChem (CID 166735027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).