[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate

C26H25ClFNO3S — CID 58026769

IUPAC[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1scc(C)c1Cl)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H25ClFNO3S/c1-14-11-26(3,4)29-20-9-8-17(18-7-6-16(28)10-21(18)31-5)19(22(14)20)12-32-25(30)24-23(27)15(2)13-33-24/h6-11,13,29H,12H2,1-5H3
InChIKeyNLSSSISHMMJBDY-UHFFFAOYSA-N
MW486.01 g/mol
LogP7.49
Rot. Bonds5

About [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate

[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate (PubChem CID 58026769) has the molecular formula C26H25ClFNO3S and a molecular weight of 486.01 g/mol. Its IUPAC name is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate
PubChem CID58026769
Molecular FormulaC26H25ClFNO3S
Molecular Weight486.01 g/mol
Exact Mass485.12
IUPAC Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1scc(C)c1Cl)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H25ClFNO3S/c1-14-11-26(3,4)29-20-9-8-17(18-7-6-16(28)10-21(18)31-5)19(22(14)20)12-32-25(30)24-23(27)15(2)13-33-24/h6-11,13,29H,12H2,1-5H3
InChIKeyNLSSSISHMMJBDY-UHFFFAOYSA-N
XLogP7.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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 5-methylthiophene-2-carboxylate
CID 25015622
[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
CID 58026725
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate
CID 58027145
6-(4-fluoro-2-methoxyphenyl)-5-[(4-fluorophenoxy)methyl]-2,2,4-trimethyl-1H-quinoline;6-(4-fluoro-2-methoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
CID 160908784
6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methylphenoxy)methyl]-1H-quinoline
CID 16660318
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-phenylprop-2-enoate
CID 67390985
5-[(3,5-difluorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 58026764
5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 58027042
[4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]methanol
CID 58027045
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-aminoacetate
CID 59224340
3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol
CID 16660653

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate?
The IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate (CID 58026769) is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate?
The canonical SMILES for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate is COc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1scc(C)c1Cl)C(C)=CC(C)(C)N2.
What is the InChIKey of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate?
The InChIKey is NLSSSISHMMJBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFNO3S/c1-14-11-26(3,4)29-20-9-8-17(18-7-6-16(28)10-21(18)31-5)19(22(14)20)12-32-25(30)24-23(27)15(2)13-33-24/h6-11,13,29H,12H2,1-5H3.
What are the key properties of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate?
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate has a molecular weight of 486.01 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 3-chloro-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 58026769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).