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

C22H13F3O3S — CID 42630806

IUPAC4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccsc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C22H13F3O3S/c23-22(24,25)28-18-4-1-13(2-5-18)14-3-6-19-16(9-14)10-17(21(26)27)11-20(19)15-7-8-29-12-15/h1-12H,(H,26,27)
InChIKeyGKGGDVCJQYSQAU-UHFFFAOYSA-N
MW414.40 g/mol
LogP6.83
Rot. Bonds4

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

4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid (PubChem CID 42630806) has the molecular formula C22H13F3O3S and a molecular weight of 414.40 g/mol. Its IUPAC name is 4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
PubChem CID42630806
Molecular FormulaC22H13F3O3S
Molecular Weight414.40 g/mol
Exact Mass414.05
IUPAC Name4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccsc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C22H13F3O3S/c23-22(24,25)28-18-4-1-13(2-5-18)14-3-6-19-16(9-14)10-17(21(26)27)11-20(19)15-7-8-29-12-15/h1-12H,(H,26,27)
InChIKeyGKGGDVCJQYSQAU-UHFFFAOYSA-N
XLogP6.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid (CID 42630806) is 4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccsc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is GKGGDVCJQYSQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3O3S/c23-22(24,25)28-18-4-1-13(2-5-18)14-3-6-19-16(9-14)10-17(21(26)27)11-20(19)15-7-8-29-12-15/h1-12H,(H,26,27).
What are the key properties of 4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 414.40 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 42630806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).