2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid

C25H24FNO5 — CID 129147002

IUPAC2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCC(O)c1ccccc1F
InChIInChI=1S/C25H24FNO5/c1-31-22-11-10-18(12-23(22)32-15-21(28)19-8-4-5-9-20(19)26)27-25(24(29)30)13-16-6-2-3-7-17(16)14-25/h2-12,21,27-28H,13-15H2,1H3,(H,29,30)
InChIKeyPXQWYJONEWZFKV-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.98
Rot. Bonds8

About 2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid

2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 129147002) has the molecular formula C25H24FNO5 and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID129147002
Molecular FormulaC25H24FNO5
Molecular Weight437.47 g/mol
Exact Mass437.16
IUPAC Name2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCC(O)c1ccccc1F
InChIInChI=1S/C25H24FNO5/c1-31-22-11-10-18(12-23(22)32-15-21(28)19-8-4-5-9-20(19)26)27-25(24(29)30)13-16-6-2-3-7-17(16)14-25/h2-12,21,27-28H,13-15H2,1H3,(H,29,30)
InChIKeyPXQWYJONEWZFKV-UHFFFAOYSA-N
XLogP3.98
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-Fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129146964
2-[3-[2-(5-Chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147246
2-[3-(2,2-Difluoro-2-phenylethoxy)-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147250
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
4-(Fluoromethyl)-1-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]cyclohexane-1-carboxylic acid
CID 144180575
2-[4-(2-Hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129146948

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid (CID 129147002) is 2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid is COc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCC(O)c1ccccc1F.
What is the InChIKey of 2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is PXQWYJONEWZFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO5/c1-31-22-11-10-18(12-23(22)32-15-21(28)19-8-4-5-9-20(19)26)27-25(24(29)30)13-16-6-2-3-7-17(16)14-25/h2-12,21,27-28H,13-15H2,1H3,(H,29,30).
What are the key properties of 2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?
2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 437.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-fluorophenyl)-2-hydroxyethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 129147002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).