7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid

C22H14F2O3S — CID 59590504

IUPAC7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(F)cccc3F)cc2c1
InChIInChI=1S/C22H14F2O3S/c23-20-2-1-3-21(24)19(20)11-27-16-4-5-17-14(9-16)8-15(22(25)26)10-18(17)13-6-7-28-12-13/h1-10,12H,11H2,(H,25,26)
InChIKeySSEXWPQCIFQOPU-UHFFFAOYSA-N
MW396.41 g/mol
LogP6.12
Rot. Bonds5

About 7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid

7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid (PubChem CID 59590504) has the molecular formula C22H14F2O3S and a molecular weight of 396.41 g/mol. Its IUPAC name is 7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
PubChem CID59590504
Molecular FormulaC22H14F2O3S
Molecular Weight396.41 g/mol
Exact Mass396.06
IUPAC Name7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(F)cccc3F)cc2c1
InChIInChI=1S/C22H14F2O3S/c23-20-2-1-3-21(24)19(20)11-27-16-4-5-17-14(9-16)8-15(22(25)26)10-18(17)13-6-7-28-12-13/h1-10,12H,11H2,(H,25,26)
InChIKeySSEXWPQCIFQOPU-UHFFFAOYSA-N
XLogP6.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The IUPAC name of 7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid (CID 59590504) is 7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The canonical SMILES for 7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(F)cccc3F)cc2c1.
What is the InChIKey of 7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The InChIKey is SSEXWPQCIFQOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2O3S/c23-20-2-1-3-21(24)19(20)11-27-16-4-5-17-14(9-16)8-15(22(25)26)10-18(17)13-6-7-28-12-13/h1-10,12H,11H2,(H,25,26).
What are the key properties of 7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid has a molecular weight of 396.41 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 59590504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).