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

C26H25NO6 — CID 21110679

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

2-[[7-[4-hydroxy-3-[2-(2-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (PubChem CID 21110679) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[[7-[4-hydroxy-3-[2-(2-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[7-[4-hydroxy-3-[2-(2-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
• PubChem CID: 21110679
• Molecular Formula: C26H25NO6
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.17
• IUPAC Name: 2-[[7-[4-hydroxy-3-[2-(2-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
• SMILES: Cc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccccc3O)c1)CCC2
• InChI: InChI=1S/C26H25NO6/c1-15-13-21(27-25(30)26(31)32)19-6-4-7-20(19)24(15)33-18-11-12-23(29)17(14-18)10-9-16-5-2-3-8-22(16)28/h2-3,5,8,11-14,28-29H,4,6-7,9-10H2,1H3,(H,27,30)(H,31,32)
• InChIKey: ZMSLKEVTQFAARN-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-hydroxy-3-[2-(2-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-(2-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (CID 21110679) is 2-[[7-[4-hydroxy-3-[2-(2-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-(2-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-(2-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(CCc3ccccc3O)c1)CCC2.

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

The InChIKey is ZMSLKEVTQFAARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-15-13-21(27-25(30)26(31)32)19-6-4-7-20(19)24(15)33-18-11-12-23(29)17(14-18)10-9-16-5-2-3-8-22(16)28/h2-3,5,8,11-14,28-29H,4,6-7,9-10H2,1H3,(H,27,30)(H,31,32).

What are the key properties of 2-[[7-[4-hydroxy-3-[2-(2-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?

2-[[7-[4-hydroxy-3-[2-(2-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-(2-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 21110679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).