methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate

C97H109F3N4O12S — CID 173361202

IUPACmethyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate
SMILESCOC(=O)C(C)(C)CCCCOc1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2n1.COC(=O)C(C)(C)CCCCOc1cc(-c2ccc(C)cc2)c2ccccc2n1.COC(=O)C(C)(C)CCCCOc1cc(-c2cccs2)c2ccccc2n1.COC(=O)C(C)(C)CCCCOc1ccc2ccc(-c3ccccc3C)cc2n1
InChIInChI=1S/C25H26F3NO3.2C25H29NO3.C22H25NO3S/c1-24(2,23(30)31-3)14-6-7-15-32-22-16-20(19-8-4-5-9-21(19)29-22)17-10-12-18(13-11-17)25(26,27)28;1-18-11-13-19(14-12-18)21-17-23(26-22-10-6-5-9-20(21)22)29-16-8-7-15-25(2,3)24(27)28-4;1-18-9-5-6-10-21(18)20-12-11-19-13-14-23(26-22(19)17-20)29-16-8-7-15-25(2,3)24(27)28-4;1-22(2,21(24)25-3)12-6-7-13-26-20-15-17(19-11-8-14-27-19)16-9-4-5-10-18(16)23-20/h4-5,8-13,16H,6-7,14-15H2,1-3H3;2*5-6,9-14,17H,7-8,15-16H2,1-4H3;4-5,8-11,14-15H,6-7,12-13H2,1-3H3
InChIKeyQNCNZPLAUNLWAB-UHFFFAOYSA-N
MW1612.02 g/mol
LogP24.30
Rot. Bonds32

About methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate

methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate (PubChem CID 173361202) has the molecular formula C97H109F3N4O12S and a molecular weight of 1612.02 g/mol. Its IUPAC name is methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate
PubChem CID173361202
Molecular FormulaC97H109F3N4O12S
Molecular Weight1612.02 g/mol
Exact Mass1610.77
IUPAC Namemethyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate
SMILESCOC(=O)C(C)(C)CCCCOc1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2n1.COC(=O)C(C)(C)CCCCOc1cc(-c2ccc(C)cc2)c2ccccc2n1.COC(=O)C(C)(C)CCCCOc1cc(-c2cccs2)c2ccccc2n1.COC(=O)C(C)(C)CCCCOc1ccc2ccc(-c3ccccc3C)cc2n1
InChIInChI=1S/C25H26F3NO3.2C25H29NO3.C22H25NO3S/c1-24(2,23(30)31-3)14-6-7-15-32-22-16-20(19-8-4-5-9-21(19)29-22)17-10-12-18(13-11-17)25(26,27)28;1-18-11-13-19(14-12-18)21-17-23(26-22-10-6-5-9-20(21)22)29-16-8-7-15-25(2,3)24(27)28-4;1-18-9-5-6-10-21(18)20-12-11-19-13-14-23(26-22(19)17-20)29-16-8-7-15-25(2,3)24(27)28-4;1-22(2,21(24)25-3)12-6-7-13-26-20-15-17(19-11-8-14-27-19)16-9-4-5-10-18(16)23-20/h4-5,8-13,16H,6-7,14-15H2,1-3H3;2*5-6,9-14,17H,7-8,15-16H2,1-4H3;4-5,8-11,14-15H,6-7,12-13H2,1-3H3
InChIKeyQNCNZPLAUNLWAB-UHFFFAOYSA-N
XLogP24.30
TPSA193.68 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.02
LogP ≤ 524.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate?
The IUPAC name of methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate (CID 173361202) is methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate.
What is the SMILES notation for methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate?
The canonical SMILES for methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate is COC(=O)C(C)(C)CCCCOc1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2n1.COC(=O)C(C)(C)CCCCOc1cc(-c2ccc(C)cc2)c2ccccc2n1.COC(=O)C(C)(C)CCCCOc1cc(-c2cccs2)c2ccccc2n1.COC(=O)C(C)(C)CCCCOc1ccc2ccc(-c3ccccc3C)cc2n1.
What is the InChIKey of methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate?
The InChIKey is QNCNZPLAUNLWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3.2C25H29NO3.C22H25NO3S/c1-24(2,23(30)31-3)14-6-7-15-32-22-16-20(19-8-4-5-9-21(19)29-22)17-10-12-18(13-11-17)25(26,27)28;1-18-11-13-19(14-12-18)21-17-23(26-22-10-6-5-9-20(21)22)29-16-8-7-15-25(2,3)24(27)28-4;1-18-9-5-6-10-21(18)20-12-11-19-13-14-23(26-22(19)17-20)29-16-8-7-15-25(2,3)24(27)28-4;1-22(2,21(24)25-3)12-6-7-13-26-20-15-17(19-11-8-14-27-19)16-9-4-5-10-18(16)23-20/h4-5,8-13,16H,6-7,14-15H2,1-3H3;2*5-6,9-14,17H,7-8,15-16H2,1-4H3;4-5,8-11,14-15H,6-7,12-13H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate?
methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate has a molecular weight of 1612.02 g/mol, XLogP of 24.30, 32 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-6-[4-(4-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-[7-(2-methylphenyl)quinolin-2-yl]oxyhexanoate;methyl 2,2-dimethyl-6-(4-thiophen-2-ylquinolin-2-yl)oxyhexanoate;methyl 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoate is sourced from PubChem (CID 173361202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).