methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C26H28FNO4S — CID 3151522

IUPACmethyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(COc2ccc(F)cc2)c(C)s1
InChIInChI=1S/C26H28FNO4S/c1-14-22(25(30)31-5)24(23-19(28-14)11-26(3,4)12-20(23)29)21-10-16(15(2)33-21)13-32-18-8-6-17(27)7-9-18/h6-10,24,28H,11-13H2,1-5H3
InChIKeyNIYSYLOBMCJLER-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.55
Rot. Bonds5

About methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3151522) has the molecular formula C26H28FNO4S and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3151522
Molecular FormulaC26H28FNO4S
Molecular Weight469.58 g/mol
Exact Mass469.17
IUPAC Namemethyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(COc2ccc(F)cc2)c(C)s1
InChIInChI=1S/C26H28FNO4S/c1-14-22(25(30)31-5)24(23-19(28-14)11-26(3,4)12-20(23)29)21-10-16(15(2)33-21)13-32-18-8-6-17(27)7-9-18/h6-10,24,28H,11-13H2,1-5H3
InChIKeyNIYSYLOBMCJLER-UHFFFAOYSA-N
XLogP5.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3151522) is methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(COc2ccc(F)cc2)c(C)s1.
What is the InChIKey of methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NIYSYLOBMCJLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4S/c1-14-22(25(30)31-5)24(23-19(28-14)11-26(3,4)12-20(23)29)21-10-16(15(2)33-21)13-32-18-8-6-17(27)7-9-18/h6-10,24,28H,11-13H2,1-5H3.
What are the key properties of methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3151522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).