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

C23H14ClF3O3S — CID 59590479

IUPAC7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccsc2)c2ccc(OCc3cc(C(F)(F)F)ccc3Cl)cc2c1
InChIInChI=1S/C23H14ClF3O3S/c24-21-4-1-17(23(25,26)27)8-16(21)11-30-18-2-3-19-14(9-18)7-15(22(28)29)10-20(19)13-5-6-31-12-13/h1-10,12H,11H2,(H,28,29)
InChIKeyCDOUUYGWXLTRKO-UHFFFAOYSA-N
MW462.88 g/mol
LogP7.52
Rot. Bonds5

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

7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid (PubChem CID 59590479) has the molecular formula C23H14ClF3O3S and a molecular weight of 462.88 g/mol. Its IUPAC name is 7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
PubChem CID59590479
Molecular FormulaC23H14ClF3O3S
Molecular Weight462.88 g/mol
Exact Mass462.03
IUPAC Name7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccsc2)c2ccc(OCc3cc(C(F)(F)F)ccc3Cl)cc2c1
InChIInChI=1S/C23H14ClF3O3S/c24-21-4-1-17(23(25,26)27)8-16(21)11-30-18-2-3-19-14(9-18)7-15(22(28)29)10-20(19)13-5-6-31-12-13/h1-10,12H,11H2,(H,28,29)
InChIKeyCDOUUYGWXLTRKO-UHFFFAOYSA-N
XLogP7.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The IUPAC name of 7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid (CID 59590479) is 7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The canonical SMILES for 7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3cc(C(F)(F)F)ccc3Cl)cc2c1.
What is the InChIKey of 7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The InChIKey is CDOUUYGWXLTRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3O3S/c24-21-4-1-17(23(25,26)27)8-16(21)11-30-18-2-3-19-14(9-18)7-15(22(28)29)10-20(19)13-5-6-31-12-13/h1-10,12H,11H2,(H,28,29).
What are the key properties of 7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid has a molecular weight of 462.88 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 59590479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).