1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium

C46H34F6N4O5V — CID 160963717

IUPAC1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium
SMILESCC(=O)c1ccc2ncc(C(F)(F)F)cc2c1.CC(=O)c1ccc2ncc(C)cc2c1.CC(=O)c1ccc2ncccc2c1.O=C(O)c1ccc2ncc(C(F)(F)F)cc2c1.[V]
InChIInChI=1S/C12H8F3NO.C12H11NO.C11H6F3NO2.C11H9NO.V/c1-7(17)8-2-3-11-9(4-8)5-10(6-16-11)12(13,14)15;1-8-5-11-6-10(9(2)14)3-4-12(11)13-7-8;12-11(13,14)8-4-7-3-6(10(16)17)1-2-9(7)15-5-8;1-8(13)9-4-5-11-10(7-9)3-2-6-12-11;/h2-6H,1H3;3-7H,1-2H3;1-5H,(H,16,17);2-7H,1H3;
InChIKeySXIKKOWJZPGNDN-UHFFFAOYSA-N
MW887.73 g/mol
LogP11.59
Rot. Bonds4

About 1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium

1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium (PubChem CID 160963717) has the molecular formula C46H34F6N4O5V and a molecular weight of 887.73 g/mol. Its IUPAC name is 1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium.

Molecular Properties

Compound Name1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium
PubChem CID160963717
Molecular FormulaC46H34F6N4O5V
Molecular Weight887.73 g/mol
Exact Mass887.19
IUPAC Name1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium
SMILESCC(=O)c1ccc2ncc(C(F)(F)F)cc2c1.CC(=O)c1ccc2ncc(C)cc2c1.CC(=O)c1ccc2ncccc2c1.O=C(O)c1ccc2ncc(C(F)(F)F)cc2c1.[V]
InChIInChI=1S/C12H8F3NO.C12H11NO.C11H6F3NO2.C11H9NO.V/c1-7(17)8-2-3-11-9(4-8)5-10(6-16-11)12(13,14)15;1-8-5-11-6-10(9(2)14)3-4-12(11)13-7-8;12-11(13,14)8-4-7-3-6(10(16)17)1-2-9(7)15-5-8;1-8(13)9-4-5-11-10(7-9)3-2-6-12-11;/h2-6H,1H3;3-7H,1-2H3;1-5H,(H,16,17);2-7H,1H3;
InChIKeySXIKKOWJZPGNDN-UHFFFAOYSA-N
XLogP11.59
TPSA140.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.73
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium with MolForge

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Related Compounds

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CID 73345794
US10201546, Example 8
CID 118031252
Cinchoninic acid, 6-methyl-2-(2-pyridyl)-
CID 21186
3-[(3-Fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid
CID 44585901
6,8-Dimethyl-2-pyridin-2-ylquinoline-4-carboxylic acid
CID 5115316
6-Isopropyl-2-pyridin-2-ylquinoline-4-carboxylic acid
CID 3998411
3,5-Di(quinolin-6-yl)benzoic acid
CID 145958411
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
3-Quinolin-6-yl-5-quinolin-7-yl-benzoic acid
CID 131955107
2-Pyridin-4-yl-6-trifluoromethyl-quinoline-4-carboxylic acid
CID 3875890
3-(3-Fluorophenyl)quinoline-6-carboxylic acid
CID 18788518

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium?
The IUPAC name of 1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium (CID 160963717) is 1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium.
What is the SMILES notation for 1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium?
The canonical SMILES for 1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium is CC(=O)c1ccc2ncc(C(F)(F)F)cc2c1.CC(=O)c1ccc2ncc(C)cc2c1.CC(=O)c1ccc2ncccc2c1.O=C(O)c1ccc2ncc(C(F)(F)F)cc2c1.[V].
What is the InChIKey of 1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium?
The InChIKey is SXIKKOWJZPGNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO.C12H11NO.C11H6F3NO2.C11H9NO.V/c1-7(17)8-2-3-11-9(4-8)5-10(6-16-11)12(13,14)15;1-8-5-11-6-10(9(2)14)3-4-12(11)13-7-8;12-11(13,14)8-4-7-3-6(10(16)17)1-2-9(7)15-5-8;1-8(13)9-4-5-11-10(7-9)3-2-6-12-11;/h2-6H,1H3;3-7H,1-2H3;1-5H,(H,16,17);2-7H,1H3;.
What are the key properties of 1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium?
1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium has a molecular weight of 887.73 g/mol, XLogP of 11.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium is sourced from PubChem (CID 160963717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).