ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate

C20H17F3N2O6 — CID 55671779

IUPACethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H17F3N2O6/c1-2-30-19(27)14-8-13(9-15(10-14)25(28)29)18(26)24-7-3-4-12-11-16(5-6-17(12)24)31-20(21,22)23/h5-6,8-11H,2-4,7H2,1H3
InChIKeyLQOPSBJQXWZUFY-UHFFFAOYSA-N
MW438.36 g/mol
LogP4.26
Rot. Bonds5

About ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate

ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate (PubChem CID 55671779) has the molecular formula C20H17F3N2O6 and a molecular weight of 438.36 g/mol. Its IUPAC name is ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate.

Molecular Properties

Compound Nameethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate
PubChem CID55671779
Molecular FormulaC20H17F3N2O6
Molecular Weight438.36 g/mol
Exact Mass438.10
IUPAC Nameethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H17F3N2O6/c1-2-30-19(27)14-8-13(9-15(10-14)25(28)29)18(26)24-7-3-4-12-11-16(5-6-17(12)24)31-20(21,22)23/h5-6,8-11H,2-4,7H2,1H3
InChIKeyLQOPSBJQXWZUFY-UHFFFAOYSA-N
XLogP4.26
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55671446
ethyl 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzoate
CID 24526608
N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
CID 55671604
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 51129035
ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate
CID 24541475
2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
CID 60530285
4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]pyridine-2-carbonitrile
CID 99837253
ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052
ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 34864834
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246
ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate
CID 118513296
(5-methyl-1-phenylpyrazol-3-yl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55760844

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate?
The IUPAC name of ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate (CID 55671779) is ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate.
What is the SMILES notation for ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate?
The canonical SMILES for ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate is CCOC(=O)c1cc(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate?
The InChIKey is LQOPSBJQXWZUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O6/c1-2-30-19(27)14-8-13(9-15(10-14)25(28)29)18(26)24-7-3-4-12-11-16(5-6-17(12)24)31-20(21,22)23/h5-6,8-11H,2-4,7H2,1H3.
What are the key properties of ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate?
ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate has a molecular weight of 438.36 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate is sourced from PubChem (CID 55671779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).