acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one

C30H32F6N2O8 — CID 162183639

IUPACacetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESCC(=O)OC(C)=O.CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O.CC(C)Cc1nc2cc(C(F)(F)F)ccc2c(=O)o1
InChIInChI=1S/C13H14F3NO3.C13H12F3NO2.C4H6O3/c1-7(2)5-11(18)17-10-6-8(13(14,15)16)3-4-9(10)12(19)20;1-7(2)5-11-17-10-6-8(13(14,15)16)3-4-9(10)12(18)19-11;1-3(5)7-4(2)6/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,19,20);3-4,6-7H,5H2,1-2H3;1-2H3
InChIKeyZPJJIWCTJBJSFK-UHFFFAOYSA-N
MW662.58 g/mol
LogP6.89
Rot. Bonds6

About acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one

acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one (PubChem CID 162183639) has the molecular formula C30H32F6N2O8 and a molecular weight of 662.58 g/mol. Its IUPAC name is acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Nameacetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one
PubChem CID162183639
Molecular FormulaC30H32F6N2O8
Molecular Weight662.58 g/mol
Exact Mass662.21
IUPAC Nameacetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESCC(=O)OC(C)=O.CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O.CC(C)Cc1nc2cc(C(F)(F)F)ccc2c(=O)o1
InChIInChI=1S/C13H14F3NO3.C13H12F3NO2.C4H6O3/c1-7(2)5-11(18)17-10-6-8(13(14,15)16)3-4-9(10)12(19)20;1-7(2)5-11-17-10-6-8(13(14,15)16)3-4-9(10)12(18)19-11;1-3(5)7-4(2)6/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,19,20);3-4,6-7H,5H2,1-2H3;1-2H3
InChIKeyZPJJIWCTJBJSFK-UHFFFAOYSA-N
XLogP6.89
TPSA152.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.58
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one?
The IUPAC name of acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one (CID 162183639) is acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one is CC(=O)OC(C)=O.CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O.CC(C)Cc1nc2cc(C(F)(F)F)ccc2c(=O)o1.
What is the InChIKey of acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one?
The InChIKey is ZPJJIWCTJBJSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3.C13H12F3NO2.C4H6O3/c1-7(2)5-11(18)17-10-6-8(13(14,15)16)3-4-9(10)12(19)20;1-7(2)5-11-17-10-6-8(13(14,15)16)3-4-9(10)12(18)19-11;1-3(5)7-4(2)6/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,19,20);3-4,6-7H,5H2,1-2H3;1-2H3.
What are the key properties of acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one?
acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one has a molecular weight of 662.58 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;2-(3-methylbutanoylamino)-4-(trifluoromethyl)benzoic acid;2-(2-methylpropyl)-7-(trifluoromethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 162183639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).