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

C29H29F2NO4S — CID 129027630

IUPAC5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OC(F)F)CC4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C29H29F2NO4S/c1-16-8-9-22(35-15-18-10-12-29(3,13-11-18)36-28(30)31)24-20(27(33)34)14-21(32-25(16)24)26-17(2)19-6-4-5-7-23(19)37-26/h4-9,14,18,28H,10-13,15H2,1-3H3,(H,33,34)
InChIKeyPGWDVXJHYWCEEF-UHFFFAOYSA-N
MW525.62 g/mol
LogP8.00
Rot. Bonds7

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

5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (PubChem CID 129027630) has the molecular formula C29H29F2NO4S and a molecular weight of 525.62 g/mol. Its IUPAC name is 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
PubChem CID129027630
Molecular FormulaC29H29F2NO4S
Molecular Weight525.62 g/mol
Exact Mass525.18
IUPAC Name5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCC4CCC(C)(OC(F)F)CC4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C29H29F2NO4S/c1-16-8-9-22(35-15-18-10-12-29(3,13-11-18)36-28(30)31)24-20(27(33)34)14-21(32-25(16)24)26-17(2)19-6-4-5-7-23(19)37-26/h4-9,14,18,28H,10-13,15H2,1-3H3,(H,33,34)
InChIKeyPGWDVXJHYWCEEF-UHFFFAOYSA-N
XLogP8.00
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (CID 129027630) is 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-[[4-(difluoromethoxy)-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)(OC(F)F)CC4)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The InChIKey is PGWDVXJHYWCEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2NO4S/c1-16-8-9-22(35-15-18-10-12-29(3,13-11-18)36-28(30)31)24-20(27(33)34)14-21(32-25(16)24)26-17(2)19-6-4-5-7-23(19)37-26/h4-9,14,18,28H,10-13,15H2,1-3H3,(H,33,34).
What are the key properties of 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid has a molecular weight of 525.62 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethoxy)-4-methylcyclohexyl]methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 129027630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).