[7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate

C19H14F3N3O4 — CID 122446156

IUPAC[7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate
SMILESCC(=O)Oc1cc2ncnc(Nc3ccccc3C(F)(F)F)c2cc1OC(C)=O
InChIInChI=1S/C19H14F3N3O4/c1-10(26)28-16-7-12-15(8-17(16)29-11(2)27)23-9-24-18(12)25-14-6-4-3-5-13(14)19(20,21)22/h3-9H,1-2H3,(H,23,24,25)
InChIKeyLKIMTDYKLALHTQ-UHFFFAOYSA-N
MW405.33 g/mol
LogP4.24
Rot. Bonds4

About [7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate

[7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate (PubChem CID 122446156) has the molecular formula C19H14F3N3O4 and a molecular weight of 405.33 g/mol. Its IUPAC name is [7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate.

Molecular Properties

Compound Name[7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate
PubChem CID122446156
Molecular FormulaC19H14F3N3O4
Molecular Weight405.33 g/mol
Exact Mass405.09
IUPAC Name[7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate
SMILESCC(=O)Oc1cc2ncnc(Nc3ccccc3C(F)(F)F)c2cc1OC(C)=O
InChIInChI=1S/C19H14F3N3O4/c1-10(26)28-16-7-12-15(8-17(16)29-11(2)27)23-9-24-18(12)25-14-6-4-3-5-13(14)19(20,21)22/h3-9H,1-2H3,(H,23,24,25)
InChIKeyLKIMTDYKLALHTQ-UHFFFAOYSA-N
XLogP4.24
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate?
The IUPAC name of [7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate (CID 122446156) is [7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate.
What is the SMILES notation for [7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate?
The canonical SMILES for [7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate is CC(=O)Oc1cc2ncnc(Nc3ccccc3C(F)(F)F)c2cc1OC(C)=O.
What is the InChIKey of [7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate?
The InChIKey is LKIMTDYKLALHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O4/c1-10(26)28-16-7-12-15(8-17(16)29-11(2)27)23-9-24-18(12)25-14-6-4-3-5-13(14)19(20,21)22/h3-9H,1-2H3,(H,23,24,25).
What are the key properties of [7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate?
[7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate has a molecular weight of 405.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate is sourced from PubChem (CID 122446156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).