2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid

C26H26FNO4 — CID 129146964

IUPAC2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1c(F)cc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1
InChIInChI=1S/C26H26FNO4/c1-17-6-5-7-18(12-17)10-11-32-23-14-21(13-22(27)24(23)31-2)28-26(25(29)30)15-19-8-3-4-9-20(19)16-26/h3-9,12-14,28H,10-11,15-16H2,1-2H3,(H,29,30)
InChIKeyYSFRFRUMPSSVED-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.80
Rot. Bonds8

About 2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid

2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 129146964) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID129146964
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1c(F)cc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1
InChIInChI=1S/C26H26FNO4/c1-17-6-5-7-18(12-17)10-11-32-23-14-21(13-22(27)24(23)31-2)28-26(25(29)30)15-19-8-3-4-9-20(19)16-26/h3-9,12-14,28H,10-11,15-16H2,1-2H3,(H,29,30)
InChIKeyYSFRFRUMPSSVED-UHFFFAOYSA-N
XLogP4.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.80
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-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid (CID 129146964) is 2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid is COc1c(F)cc(NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1.
What is the InChIKey of 2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is YSFRFRUMPSSVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-17-6-5-7-18(12-17)10-11-32-23-14-21(13-22(27)24(23)31-2)28-26(25(29)30)15-19-8-3-4-9-20(19)16-26/h3-9,12-14,28H,10-11,15-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 435.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-methoxy-5-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 129146964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).