7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde

C23H17F3O3S — CID 58438901

IUPAC7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
SMILESCc1cscc1-c1ccc(COc2ccc3c(c2)OCC(C=O)=C3)cc1C(F)(F)F
InChIInChI=1S/C23H17F3O3S/c1-14-12-30-13-20(14)19-5-2-15(7-21(19)23(24,25)26)10-28-18-4-3-17-6-16(9-27)11-29-22(17)8-18/h2-9,12-13H,10-11H2,1H3
InChIKeyOCBBTDXCTJLAFT-UHFFFAOYSA-N
MW430.45 g/mol
LogP6.30
Rot. Bonds5

About 7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde

7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde (PubChem CID 58438901) has the molecular formula C23H17F3O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
PubChem CID58438901
Molecular FormulaC23H17F3O3S
Molecular Weight430.45 g/mol
Exact Mass430.09
IUPAC Name7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
SMILESCc1cscc1-c1ccc(COc2ccc3c(c2)OCC(C=O)=C3)cc1C(F)(F)F
InChIInChI=1S/C23H17F3O3S/c1-14-12-30-13-20(14)19-5-2-15(7-21(19)23(24,25)26)10-28-18-4-3-17-6-16(9-27)11-29-22(17)8-18/h2-9,12-13H,10-11H2,1H3
InChIKeyOCBBTDXCTJLAFT-UHFFFAOYSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde?
The IUPAC name of 7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde (CID 58438901) is 7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde.
What is the SMILES notation for 7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde?
The canonical SMILES for 7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde is Cc1cscc1-c1ccc(COc2ccc3c(c2)OCC(C=O)=C3)cc1C(F)(F)F.
What is the InChIKey of 7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde?
The InChIKey is OCBBTDXCTJLAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O3S/c1-14-12-30-13-20(14)19-5-2-15(7-21(19)23(24,25)26)10-28-18-4-3-17-6-16(9-27)11-29-22(17)8-18/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde?
7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde has a molecular weight of 430.45 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 58438901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).