7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid

C24H17F3O3S — CID 59590483

IUPAC7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C24H17F3O3S/c1-14-2-3-19(24(25,26)27)9-18(14)12-30-20-4-5-21-16(10-20)8-17(23(28)29)11-22(21)15-6-7-31-13-15/h2-11,13H,12H2,1H3,(H,28,29)
InChIKeyIQFDADWRMUMNCU-UHFFFAOYSA-N
MW442.46 g/mol
LogP7.17
Rot. Bonds5

About 7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid

7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid (PubChem CID 59590483) has the molecular formula C24H17F3O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is 7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
PubChem CID59590483
Molecular FormulaC24H17F3O3S
Molecular Weight442.46 g/mol
Exact Mass442.09
IUPAC Name7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C24H17F3O3S/c1-14-2-3-19(24(25,26)27)9-18(14)12-30-20-4-5-21-16(10-20)8-17(23(28)29)11-22(21)15-6-7-31-13-15/h2-11,13H,12H2,1H3,(H,28,29)
InChIKeyIQFDADWRMUMNCU-UHFFFAOYSA-N
XLogP7.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The IUPAC name of 7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid (CID 59590483) is 7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The canonical SMILES for 7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid is Cc1ccc(C(F)(F)F)cc1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1.
What is the InChIKey of 7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The InChIKey is IQFDADWRMUMNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O3S/c1-14-2-3-19(24(25,26)27)9-18(14)12-30-20-4-5-21-16(10-20)8-17(23(28)29)11-22(21)15-6-7-31-13-15/h2-11,13H,12H2,1H3,(H,28,29).
What are the key properties of 7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid has a molecular weight of 442.46 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 59590483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).