2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid

C26H24FNO6 — CID 10127759

IUPAC2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(O)c(F)c3)c1)CCC2
InChIInChI=1S/C26H24FNO6/c1-14-11-21(28-25(31)26(32)33)18-3-2-4-19(18)24(14)34-17-8-10-22(29)16(13-17)7-5-15-6-9-23(30)20(27)12-15/h6,8-13,29-30H,2-5,7H2,1H3,(H,28,31)(H,32,33)
InChIKeyLLPLMOZASIVGMN-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.63
Rot. Bonds6

About 2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid

2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (PubChem CID 10127759) has the molecular formula C26H24FNO6 and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
PubChem CID10127759
Molecular FormulaC26H24FNO6
Molecular Weight465.48 g/mol
Exact Mass465.16
IUPAC Name2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(O)c(F)c3)c1)CCC2
InChIInChI=1S/C26H24FNO6/c1-14-11-21(28-25(31)26(32)33)18-3-2-4-19(18)24(14)34-17-8-10-22(29)16(13-17)7-5-15-6-9-23(30)20(27)12-15/h6,8-13,29-30H,2-5,7H2,1H3,(H,28,31)(H,32,33)
InChIKeyLLPLMOZASIVGMN-UHFFFAOYSA-N
XLogP4.63
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (CID 10127759) is 2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(O)c(F)c3)c1)CCC2.
What is the InChIKey of 2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The InChIKey is LLPLMOZASIVGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO6/c1-14-11-21(28-25(31)26(32)33)18-3-2-4-19(18)24(14)34-17-8-10-22(29)16(13-17)7-5-15-6-9-23(30)20(27)12-15/h6,8-13,29-30H,2-5,7H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid has a molecular weight of 465.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[3-[2-(3-fluoro-4-hydroxyphenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 10127759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).