4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid

C21H20O2S — CID 141257955

IUPAC4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid
SMILESCc1cc(-c2cc(C)c(-c3cccs3)c(C)c2)cc(C)c1C(=O)O
InChIInChI=1S/C21H20O2S/c1-12-8-16(9-13(2)19(12)18-6-5-7-24-18)17-10-14(3)20(21(22)23)15(4)11-17/h5-11H,1-4H3,(H,22,23)
InChIKeyXNGSBPBQPDBBGP-UHFFFAOYSA-N
MW336.46 g/mol
LogP6.01
Rot. Bonds3

About 4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid

4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid (PubChem CID 141257955) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid
PubChem CID141257955
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Name4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid
SMILESCc1cc(-c2cc(C)c(-c3cccs3)c(C)c2)cc(C)c1C(=O)O
InChIInChI=1S/C21H20O2S/c1-12-8-16(9-13(2)19(12)18-6-5-7-24-18)17-10-14(3)20(21(22)23)15(4)11-17/h5-11H,1-4H3,(H,22,23)
InChIKeyXNGSBPBQPDBBGP-UHFFFAOYSA-N
XLogP6.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-6-thiophen-2-ylbenzoic acid
CID 53224798
2-methyl-5-thiophen-2-ylbenzoic acid
CID 65309680
1-methyl-4-thiophen-2-ylpyrrole-2-carboxylic acid
CID 117001368
2-(2,6-dimethylphenyl)thiophene
CID 58838883
4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid
CID 150937146
4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538
3,5-dimethoxy-4-thiophen-2-ylbenzoic acid
CID 16768733
2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid
CID 151454780
N-(2,6-dimethyl-4-thiophen-2-ylphenyl)benzamide
CID 68907909
2,4-dimethyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 82290615
3-methyl-2-thiophen-2-ylbenzamide
CID 67400493
(2-methyl-4-thiophen-2-ylphenyl) acetate
CID 174371049

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid?
The IUPAC name of 4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid (CID 141257955) is 4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid is Cc1cc(-c2cc(C)c(-c3cccs3)c(C)c2)cc(C)c1C(=O)O.
What is the InChIKey of 4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid?
The InChIKey is XNGSBPBQPDBBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S/c1-12-8-16(9-13(2)19(12)18-6-5-7-24-18)17-10-14(3)20(21(22)23)15(4)11-17/h5-11H,1-4H3,(H,22,23).
What are the key properties of 4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid?
4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid has a molecular weight of 336.46 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 141257955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).