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

C26H26FNO3S — CID 25015622

IUPAC[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1ccc(C)s1)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H26FNO3S/c1-15-13-26(3,4)28-21-10-9-18(19-8-7-17(27)12-22(19)30-5)20(24(15)21)14-31-25(29)23-11-6-16(2)32-23/h6-13,28H,14H2,1-5H3
InChIKeySWXOHKOQLHECTN-UHFFFAOYSA-N
MW451.56 g/mol
LogP6.84
Rot. Bonds5

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

[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate (PubChem CID 25015622) has the molecular formula C26H26FNO3S and a molecular weight of 451.56 g/mol. Its IUPAC name is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
PubChem CID25015622
Molecular FormulaC26H26FNO3S
Molecular Weight451.56 g/mol
Exact Mass451.16
IUPAC Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1ccc(C)s1)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H26FNO3S/c1-15-13-26(3,4)28-21-10-9-18(19-8-7-17(27)12-22(19)30-5)20(24(15)21)14-31-25(29)23-11-6-16(2)32-23/h6-13,28H,14H2,1-5H3
InChIKeySWXOHKOQLHECTN-UHFFFAOYSA-N
XLogP6.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate (CID 25015622) is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate is COc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1ccc(C)s1)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 5-methylthiophene-2-carboxylate?
The InChIKey is SWXOHKOQLHECTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3S/c1-15-13-26(3,4)28-21-10-9-18(19-8-7-17(27)12-22(19)30-5)20(24(15)21)14-31-25(29)23-11-6-16(2)32-23/h6-13,28H,14H2,1-5H3.
What are the key properties of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate?
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 6.84, 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 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 25015622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).