ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate

C16H17F3N2O3 — CID 163219030

IUPACethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
SMILESCCOC(=O)Cc1nn(C(C)C)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C16H17F3N2O3/c1-4-24-14(22)8-12-15(23)11-6-5-10(16(17,18)19)7-13(11)21(20-12)9(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyDZNXRZRCGUDTCV-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.10
Rot. Bonds4

About ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate

ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate (PubChem CID 163219030) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
PubChem CID163219030
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Nameethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
SMILESCCOC(=O)Cc1nn(C(C)C)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C16H17F3N2O3/c1-4-24-14(22)8-12-15(23)11-6-5-10(16(17,18)19)7-13(11)21(20-12)9(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyDZNXRZRCGUDTCV-UHFFFAOYSA-N
XLogP3.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-(6-ethyl-1-methyl-4-oxocinnolin-3-yl)propanoate
CID 324296
Ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate
CID 23117840
Methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate
CID 148734299
2-[7-Fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid
CID 153170042
1-Propan-2-yl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
CID 163204513
1-Cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
CID 163218876
2-[7-(1,1-Difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid
CID 163218894
3-Ethyl-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one
CID 163218895
2-[1-Ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid
CID 163218933
2-[1-Ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetic acid
CID 163218940
Methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
CID 163218964
Ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate
CID 163218969

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate?
The IUPAC name of ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate (CID 163219030) is ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate is CCOC(=O)Cc1nn(C(C)C)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate?
The InChIKey is DZNXRZRCGUDTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-4-24-14(22)8-12-15(23)11-6-5-10(16(17,18)19)7-13(11)21(20-12)9(2)3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate?
ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate has a molecular weight of 342.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate is sourced from PubChem (CID 163219030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).