[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate

C26H25ClF3NO3S — CID 71080804

IUPAC[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate
SMILESCOc1ccc(C(F)(F)F)cc1-c1ccc2c(c1COC(=O)C1CC=C(Cl)S1)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H25ClF3NO3S/c1-14-12-25(2,3)31-19-7-6-16(17-11-15(26(28,29)30)5-8-20(17)33-4)18(23(14)19)13-34-24(32)21-9-10-22(27)35-21/h5-8,10-12,21,31H,9,13H2,1-4H3
InChIKeyJULXJGJZNLIIAM-UHFFFAOYSA-N
MW524.00 g/mol
LogP7.62
Rot. Bonds5

About [6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate

[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate (PubChem CID 71080804) has the molecular formula C26H25ClF3NO3S and a molecular weight of 524.00 g/mol. Its IUPAC name is [6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate.

Molecular Properties

Compound Name[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate
PubChem CID71080804
Molecular FormulaC26H25ClF3NO3S
Molecular Weight524.00 g/mol
Exact Mass523.12
IUPAC Name[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate
SMILESCOc1ccc(C(F)(F)F)cc1-c1ccc2c(c1COC(=O)C1CC=C(Cl)S1)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H25ClF3NO3S/c1-14-12-25(2,3)31-19-7-6-16(17-11-15(26(28,29)30)5-8-20(17)33-4)18(23(14)19)13-34-24(32)21-9-10-22(27)35-21/h5-8,10-12,21,31H,9,13H2,1-4H3
InChIKeyJULXJGJZNLIIAM-UHFFFAOYSA-N
XLogP7.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline
CID 58026926
[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
CID 88944427
[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
CID 58026725
[6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate
CID 16659992
3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol
CID 16660653
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 25015622
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate
CID 58026741
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate
CID 58026769
[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate
CID 71048684
[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate
CID 24891627
[3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenyl] 4-chlorobenzoate
CID 25008317
2-(2-methoxy-5-methylphenyl)-5-[2-methoxy-5-(trifluoromethyl)phenyl]-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene
CID 71081498

Frequently Asked Questions

What is the IUPAC name of [6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate?
The IUPAC name of [6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate (CID 71080804) is [6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate.
What is the SMILES notation for [6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate?
The canonical SMILES for [6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate is COc1ccc(C(F)(F)F)cc1-c1ccc2c(c1COC(=O)C1CC=C(Cl)S1)C(C)=CC(C)(C)N2.
What is the InChIKey of [6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate?
The InChIKey is JULXJGJZNLIIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3NO3S/c1-14-12-25(2,3)31-19-7-6-16(17-11-15(26(28,29)30)5-8-20(17)33-4)18(23(14)19)13-34-24(32)21-9-10-22(27)35-21/h5-8,10-12,21,31H,9,13H2,1-4H3.
What are the key properties of [6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate?
[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate has a molecular weight of 524.00 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate is sourced from PubChem (CID 71080804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).