2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid

C25H23ClFNO4 — CID 129147246

IUPAC2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cc(Cl)ccc1F
InChIInChI=1S/C25H23ClFNO4/c1-31-22-9-7-20(13-23(22)32-11-10-16-12-19(26)6-8-21(16)27)28-25(24(29)30)14-17-4-2-3-5-18(17)15-25/h2-9,12-13,28H,10-11,14-15H2,1H3,(H,29,30)
InChIKeyRVVTVQMBSLLDSF-UHFFFAOYSA-N
MW455.91 g/mol
LogP5.14
Rot. Bonds8

About 2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid

2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 129147246) has the molecular formula C25H23ClFNO4 and a molecular weight of 455.91 g/mol. Its IUPAC name is 2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID129147246
Molecular FormulaC25H23ClFNO4
Molecular Weight455.91 g/mol
Exact Mass455.13
IUPAC Name2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cc(Cl)ccc1F
InChIInChI=1S/C25H23ClFNO4/c1-31-22-9-7-20(13-23(22)32-11-10-16-12-19(26)6-8-21(16)27)28-25(24(29)30)14-17-4-2-3-5-18(17)15-25/h2-9,12-13,28H,10-11,14-15H2,1H3,(H,29,30)
InChIKeyRVVTVQMBSLLDSF-UHFFFAOYSA-N
XLogP5.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.91
LogP ≤ 55.14
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid (CID 129147246) is 2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid is COc1ccc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cc(Cl)ccc1F.
What is the InChIKey of 2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is RVVTVQMBSLLDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO4/c1-31-22-9-7-20(13-23(22)32-11-10-16-12-19(26)6-8-21(16)27)28-25(24(29)30)14-17-4-2-3-5-18(17)15-25/h2-9,12-13,28H,10-11,14-15H2,1H3,(H,29,30).
What are the key properties of 2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid?
2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 455.91 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(5-chloro-2-fluorophenyl)ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 129147246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).