2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid

C25H20Cl2F3NO3 — CID 129147262

IUPAC2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(C(F)(F)F)c(OCCc3cc(Cl)ccc3Cl)c2)Cc2ccccc2C1
InChIInChI=1S/C25H20Cl2F3NO3/c26-18-5-8-21(27)15(11-18)9-10-34-22-12-19(6-7-20(22)25(28,29)30)31-24(23(32)33)13-16-3-1-2-4-17(16)14-24/h1-8,11-12,31H,9-10,13-14H2,(H,32,33)
InChIKeyCUIQFXZIHTWCKA-UHFFFAOYSA-N
MW510.34 g/mol
LogP6.67
Rot. Bonds7

About 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid

2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 129147262) has the molecular formula C25H20Cl2F3NO3 and a molecular weight of 510.34 g/mol. Its IUPAC name is 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID129147262
Molecular FormulaC25H20Cl2F3NO3
Molecular Weight510.34 g/mol
Exact Mass509.08
IUPAC Name2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(C(F)(F)F)c(OCCc3cc(Cl)ccc3Cl)c2)Cc2ccccc2C1
InChIInChI=1S/C25H20Cl2F3NO3/c26-18-5-8-21(27)15(11-18)9-10-34-22-12-19(6-7-20(22)25(28,29)30)31-24(23(32)33)13-16-3-1-2-4-17(16)14-24/h1-8,11-12,31H,9-10,13-14H2,(H,32,33)
InChIKeyCUIQFXZIHTWCKA-UHFFFAOYSA-N
XLogP6.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.34
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid (CID 129147262) is 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid is O=C(O)C1(Nc2ccc(C(F)(F)F)c(OCCc3cc(Cl)ccc3Cl)c2)Cc2ccccc2C1.
What is the InChIKey of 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is CUIQFXZIHTWCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3NO3/c26-18-5-8-21(27)15(11-18)9-10-34-22-12-19(6-7-20(22)25(28,29)30)31-24(23(32)33)13-16-3-1-2-4-17(16)14-24/h1-8,11-12,31H,9-10,13-14H2,(H,32,33).
What are the key properties of 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid?
2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 510.34 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 129147262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).