ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate

C14H14F3NO4 — CID 2739718

IUPACethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate
SMILESCCOC(=O)Cn1c2c(c(C(F)(F)F)cc1=O)C(=O)CCC2
InChIInChI=1S/C14H14F3NO4/c1-2-22-12(21)7-18-9-4-3-5-10(19)13(9)8(6-11(18)20)14(15,16)17/h6H,2-5,7H2,1H3
InChIKeyBQZMAAMKYSGSGZ-UHFFFAOYSA-N
MW317.26 g/mol
LogP1.95
Rot. Bonds3

About ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate

ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate (PubChem CID 2739718) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate
PubChem CID2739718
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Nameethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate
SMILESCCOC(=O)Cn1c2c(c(C(F)(F)F)cc1=O)C(=O)CCC2
InChIInChI=1S/C14H14F3NO4/c1-2-22-12(21)7-18-9-4-3-5-10(19)13(9)8(6-11(18)20)14(15,16)17/h6H,2-5,7H2,1H3
InChIKeyBQZMAAMKYSGSGZ-UHFFFAOYSA-N
XLogP1.95
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane
CID 144779893
1-[2-(trifluoromethoxy)ethyl]-7,8-dihydro-6H-quinoline-2,5-dione
CID 81108923
1-[2-(2,2,2-trifluoroethoxy)ethyl]-7,8-dihydro-6H-quinoline-2,5-dione
CID 81109373
2-(2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)-2-fluoroacetic acid
CID 81298541
ethyl 2-(2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)-2-fluoroacetate
CID 81298681
1-Methoxycarbonylmethyl-7,8-dihydro-2,5(1H,6H)-quinolinedione
CID 19986002
tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate
CID 129084521
propan-2-yl 2-(2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate
CID 81108594
ethyl 2-(2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate
CID 81108822
butyl 2-(2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate
CID 81108915
tert-butyl 2-(2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)propanoate
CID 81109025

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate (CID 2739718) is ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate is CCOC(=O)Cn1c2c(c(C(F)(F)F)cc1=O)C(=O)CCC2.
What is the InChIKey of ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate?
The InChIKey is BQZMAAMKYSGSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-2-22-12(21)7-18-9-4-3-5-10(19)13(9)8(6-11(18)20)14(15,16)17/h6H,2-5,7H2,1H3.
What are the key properties of ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate?
ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate has a molecular weight of 317.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5-dioxo-4-(trifluoromethyl)-7,8-dihydro-6H-quinolin-1-yl]acetate is sourced from PubChem (CID 2739718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).