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

C26H25NO6 — CID 21110681

IUPAC2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(CCc3cccc(O)c3)c1)CCC2
InChIInChI=1S/C26H25NO6/c1-15-12-22(27-25(30)26(31)32)20-6-3-7-21(20)24(15)33-19-10-11-23(29)17(14-19)9-8-16-4-2-5-18(28)13-16/h2,4-5,10-14,28-29H,3,6-9H2,1H3,(H,27,30)(H,31,32)
InChIKeyIXNHOBQIIMDVGH-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.50
Rot. Bonds6

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

2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (PubChem CID 21110681) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
PubChem CID21110681
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(CCc3cccc(O)c3)c1)CCC2
InChIInChI=1S/C26H25NO6/c1-15-12-22(27-25(30)26(31)32)20-6-3-7-21(20)24(15)33-19-10-11-23(29)17(14-19)9-8-16-4-2-5-18(28)13-16/h2,4-5,10-14,28-29H,3,6-9H2,1H3,(H,27,30)(H,31,32)
InChIKeyIXNHOBQIIMDVGH-UHFFFAOYSA-N
XLogP4.50
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.50
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-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (CID 21110681) is 2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(CCc3cccc(O)c3)c1)CCC2.
What is the InChIKey of 2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The InChIKey is IXNHOBQIIMDVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-15-12-22(27-25(30)26(31)32)20-6-3-7-21(20)24(15)33-19-10-11-23(29)17(14-19)9-8-16-4-2-5-18(28)13-16/h2,4-5,10-14,28-29H,3,6-9H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid has a molecular weight of 447.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 21110681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).