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

C24H19FO3S — CID 42628974

IUPAC7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
SMILESCc1cc(F)cc(C)c1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C24H19FO3S/c1-14-7-19(25)8-15(2)23(14)12-28-20-3-4-21-17(10-20)9-18(24(26)27)11-22(21)16-5-6-29-13-16/h3-11,13H,12H2,1-2H3,(H,26,27)
InChIKeyBZTYQKZVXFALHW-UHFFFAOYSA-N
MW406.48 g/mol
LogP6.60
Rot. Bonds5

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

7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid (PubChem CID 42628974) has the molecular formula C24H19FO3S and a molecular weight of 406.48 g/mol. Its IUPAC name is 7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
PubChem CID42628974
Molecular FormulaC24H19FO3S
Molecular Weight406.48 g/mol
Exact Mass406.10
IUPAC Name7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
SMILESCc1cc(F)cc(C)c1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C24H19FO3S/c1-14-7-19(25)8-15(2)23(14)12-28-20-3-4-21-17(10-20)9-18(24(26)27)11-22(21)16-5-6-29-13-16/h3-11,13H,12H2,1-2H3,(H,26,27)
InChIKeyBZTYQKZVXFALHW-UHFFFAOYSA-N
XLogP6.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The IUPAC name of 7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid (CID 42628974) is 7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The canonical SMILES for 7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid is Cc1cc(F)cc(C)c1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1.
What is the InChIKey of 7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The InChIKey is BZTYQKZVXFALHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FO3S/c1-14-7-19(25)8-15(2)23(14)12-28-20-3-4-21-17(10-20)9-18(24(26)27)11-22(21)16-5-6-29-13-16/h3-11,13H,12H2,1-2H3,(H,26,27).
What are the key properties of 7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluoro-2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 42628974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).