5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid

C30H32FNO4S — CID 129027633

IUPAC5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OCCF)CC4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C30H32FNO4S/c1-18-8-9-24(35-17-20-10-12-30(3,13-11-20)36-15-14-31)26-22(29(33)34)16-23(32-27(18)26)28-19(2)21-6-4-5-7-25(21)37-28/h4-9,16,20H,10-15,17H2,1-3H3,(H,33,34)
InChIKeyPFEFVUDKHWXMHZ-UHFFFAOYSA-N
MW521.65 g/mol
LogP7.75
Rot. Bonds8

About 5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid

5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (PubChem CID 129027633) has the molecular formula C30H32FNO4S and a molecular weight of 521.65 g/mol. Its IUPAC name is 5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
PubChem CID129027633
Molecular FormulaC30H32FNO4S
Molecular Weight521.65 g/mol
Exact Mass521.20
IUPAC Name5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OCCF)CC4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C30H32FNO4S/c1-18-8-9-24(35-17-20-10-12-30(3,13-11-20)36-15-14-31)26-22(29(33)34)16-23(32-27(18)26)28-19(2)21-6-4-5-7-25(21)37-28/h4-9,16,20H,10-15,17H2,1-3H3,(H,33,34)
InChIKeyPFEFVUDKHWXMHZ-UHFFFAOYSA-N
XLogP7.75
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (CID 129027633) is 5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OCCF)CC4)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of 5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The InChIKey is PFEFVUDKHWXMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4S/c1-18-8-9-24(35-17-20-10-12-30(3,13-11-20)36-15-14-31)26-22(29(33)34)16-23(32-27(18)26)28-19(2)21-6-4-5-7-25(21)37-28/h4-9,16,20H,10-15,17H2,1-3H3,(H,33,34).
What are the key properties of 5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid has a molecular weight of 521.65 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-fluoroethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 129027633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).