2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid

C25H23F2NO4 — CID 129147250

IUPAC2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCC(F)(F)c1ccccc1
InChIInChI=1S/C25H23F2NO4/c1-31-21-12-11-20(13-22(21)32-16-25(26,27)19-9-3-2-4-10-19)28-24(23(29)30)14-17-7-5-6-8-18(17)15-24/h2-13,28H,14-16H2,1H3,(H,29,30)
InChIKeyYZPVAUDCCKKUEY-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.90
Rot. Bonds8

About 2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid

2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 129147250) has the molecular formula C25H23F2NO4 and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID129147250
Molecular FormulaC25H23F2NO4
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCC(F)(F)c1ccccc1
InChIInChI=1S/C25H23F2NO4/c1-31-21-12-11-20(13-22(21)32-16-25(26,27)19-9-3-2-4-10-19)28-24(23(29)30)14-17-7-5-6-8-18(17)15-24/h2-13,28H,14-16H2,1H3,(H,29,30)
InChIKeyYZPVAUDCCKKUEY-UHFFFAOYSA-N
XLogP4.90
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3,4-Didecoxyphenyl)carbamoyl]phenyl]benzoic acid
CID 10009179
2-[3-Fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129146964
2-[3-[2-(2-Fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147002
2-[3-[2-(5-Chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147246
2-[2-Fluoro-4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147254
2-[3-[2-(2-Fluorophenyl)ethoxy]-4-methylanilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147359
2-[3-Ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147371
2-[3-[2-(3-Methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147448
4-Fluoro-2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147458
2-[3-Ethoxy-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde
CID 143888564
Formaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
CID 143888589
[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate
CID 175564086

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid (CID 129147250) is 2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid is COc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCC(F)(F)c1ccccc1.
What is the InChIKey of 2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is YZPVAUDCCKKUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO4/c1-31-21-12-11-20(13-22(21)32-16-25(26,27)19-9-3-2-4-10-19)28-24(23(29)30)14-17-7-5-6-8-18(17)15-24/h2-13,28H,14-16H2,1H3,(H,29,30).
What are the key properties of 2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?
2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 129147250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).