3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid

C22H13F3O4S — CID 54584879

IUPAC3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(-c2ccsc2)c1O
InChIInChI=1S/C22H13F3O4S/c23-22(24,25)29-16-4-1-12(2-5-16)13-3-6-17-15(9-13)10-18(21(27)28)20(26)19(17)14-7-8-30-11-14/h1-11,26H,(H,27,28)
InChIKeyJRIQYEPUGBZBHP-UHFFFAOYSA-N
MW430.40 g/mol
LogP6.54
Rot. Bonds4

About 3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid

3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid (PubChem CID 54584879) has the molecular formula C22H13F3O4S and a molecular weight of 430.40 g/mol. Its IUPAC name is 3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
PubChem CID54584879
Molecular FormulaC22H13F3O4S
Molecular Weight430.40 g/mol
Exact Mass430.05
IUPAC Name3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(-c2ccsc2)c1O
InChIInChI=1S/C22H13F3O4S/c23-22(24,25)29-16-4-1-12(2-5-16)13-3-6-17-15(9-13)10-18(21(27)28)20(26)19(17)14-7-8-30-11-14/h1-11,26H,(H,27,28)
InChIKeyJRIQYEPUGBZBHP-UHFFFAOYSA-N
XLogP6.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.40
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid (CID 54584879) is 3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(-c2ccsc2)c1O.
What is the InChIKey of 3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is JRIQYEPUGBZBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3O4S/c23-22(24,25)29-16-4-1-12(2-5-16)13-3-6-17-15(9-13)10-18(21(27)28)20(26)19(17)14-7-8-30-11-14/h1-11,26H,(H,27,28).
What are the key properties of 3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 430.40 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 54584879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).