2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde

C21H17F3O3S — CID 87941238

IUPAC2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde
SMILESCOc1ccc(-c2cccs2)c(OC)c1C(C=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F3O3S/c1-26-17-10-9-15(18-4-3-11-28-18)20(27-2)19(17)16(12-25)13-5-7-14(8-6-13)21(22,23)24/h3-12,16H,1-2H3
InChIKeyJPDFVJNIRGMWND-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.78
Rot. Bonds6

About 2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde

2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde (PubChem CID 87941238) has the molecular formula C21H17F3O3S and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde
PubChem CID87941238
Molecular FormulaC21H17F3O3S
Molecular Weight406.43 g/mol
Exact Mass406.09
IUPAC Name2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde
SMILESCOc1ccc(-c2cccs2)c(OC)c1C(C=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F3O3S/c1-26-17-10-9-15(18-4-3-11-28-18)20(27-2)19(17)16(12-25)13-5-7-14(8-6-13)21(22,23)24/h3-12,16H,1-2H3
InChIKeyJPDFVJNIRGMWND-UHFFFAOYSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(2,6-Dimethoxy-phenyl)-3-(2-methoxy-5-thiophen-2-yl-phenyl)-propenone
CID 22025565
(E)-1-(3,5-Dimethoxy-phenyl)-3-(2-methoxy-5-thiophen-2-yl-phenyl)-propenone
CID 22025571
4-[(E)-3-(2,4-dimethoxy-5-thiophen-3-ylphenyl)prop-2-enoyl]benzoic acid
CID 16115623
[3-methoxy-4-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl] thiophene-2-carboxylate
CID 177371060
2-(4-Methoxy-3-methylphenyl)-1-{3-methyl-5-[4-(trifluoromethyl)phenyl]thien-2-yl}ethanone
CID 21986370
2-(4-Methoxy-3-methylphenyl)-2-methyl-1-{3-methyl-5-[4-(trifluoromethyl)phenyl]thien-2-yl}propan-1-one
CID 21986432
4-(2-Methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
CID 22010152
Ethyl 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate
CID 53679100
7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
CID 58438901
1-(2,6-Dimethoxy-3-thiophen-2-ylphenyl)-2-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 58615698
1-(2,6-Dimethoxy-3-thien-2-yl-phenyl)-2-(2-fluoro-6-trifluoromethyl-phenyl)-ethanone
CID 58615719
2-(2-Methoxy-5-thiophen-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 58615732

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde?
The IUPAC name of 2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde (CID 87941238) is 2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde is COc1ccc(-c2cccs2)c(OC)c1C(C=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde?
The InChIKey is JPDFVJNIRGMWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O3S/c1-26-17-10-9-15(18-4-3-11-28-18)20(27-2)19(17)16(12-25)13-5-7-14(8-6-13)21(22,23)24/h3-12,16H,1-2H3.
What are the key properties of 2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde?
2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde has a molecular weight of 406.43 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxy-3-thiophen-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]acetaldehyde is sourced from PubChem (CID 87941238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).