2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid

C26H24F3NO3 — CID 129147448

IUPAC2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2C(F)(F)F)c1
InChIInChI=1S/C26H24F3NO3/c1-17-5-4-6-18(13-17)11-12-33-23-14-21(9-10-22(23)26(27,28)29)30-25(24(31)32)15-19-7-2-3-8-20(19)16-25/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,31,32)
InChIKeyLLWZKVVFIDMIBK-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.67
Rot. Bonds7

About 2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid

2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 129147448) has the molecular formula C26H24F3NO3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID129147448
Molecular FormulaC26H24F3NO3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2C(F)(F)F)c1
InChIInChI=1S/C26H24F3NO3/c1-17-5-4-6-18(13-17)11-12-33-23-14-21(9-10-22(23)26(27,28)29)30-25(24(31)32)15-19-7-2-3-8-20(19)16-25/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,31,32)
InChIKeyLLWZKVVFIDMIBK-UHFFFAOYSA-N
XLogP5.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid 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 2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid (CID 129147448) is 2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2C(F)(F)F)c1.
What is the InChIKey of 2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is LLWZKVVFIDMIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO3/c1-17-5-4-6-18(13-17)11-12-33-23-14-21(9-10-22(23)26(27,28)29)30-25(24(31)32)15-19-7-2-3-8-20(19)16-25/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,31,32).
What are the key properties of 2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid?
2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 455.48 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 129147448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).