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

C24H20O3S — CID 54581994

IUPAC7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C24H20O3S/c1-15-4-3-5-16(2)23(15)13-27-20-6-7-21-18(11-20)10-19(24(25)26)12-22(21)17-8-9-28-14-17/h3-12,14H,13H2,1-2H3,(H,25,26)
InChIKeyVQPZAISPIXNHAJ-UHFFFAOYSA-N
MW388.49 g/mol
LogP6.46
Rot. Bonds5

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

7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid (PubChem CID 54581994) has the molecular formula C24H20O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
PubChem CID54581994
Molecular FormulaC24H20O3S
Molecular Weight388.49 g/mol
Exact Mass388.11
IUPAC Name7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C24H20O3S/c1-15-4-3-5-16(2)23(15)13-27-20-6-7-21-18(11-20)10-19(24(25)26)12-22(21)17-8-9-28-14-17/h3-12,14H,13H2,1-2H3,(H,25,26)
InChIKeyVQPZAISPIXNHAJ-UHFFFAOYSA-N
XLogP6.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid (CID 54581994) is 7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The canonical SMILES for 7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid is Cc1cccc(C)c1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1.
What is the InChIKey of 7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The InChIKey is VQPZAISPIXNHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3S/c1-15-4-3-5-16(2)23(15)13-27-20-6-7-21-18(11-20)10-19(24(25)26)12-22(21)17-8-9-28-14-17/h3-12,14H,13H2,1-2H3,(H,25,26).
What are the key properties of 7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dimethylphenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 54581994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).