2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid

C26H25NO4 — CID 90785873

IUPAC2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid
SMILESCc1c(CC(=O)O)cccc1OCCONC1=CCc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C26H25NO4/c1-18-20(17-26(28)29)8-5-9-25(18)30-14-15-31-27-24-13-11-22-16-21(10-12-23(22)24)19-6-3-2-4-7-19/h2-10,12-13,16,27H,11,14-15,17H2,1H3,(H,28,29)
InChIKeyDAMBZSUOSPZIPR-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.79
Rot. Bonds9

About 2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid

2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid (PubChem CID 90785873) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid
PubChem CID90785873
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid
SMILESCc1c(CC(=O)O)cccc1OCCONC1=CCc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C26H25NO4/c1-18-20(17-26(28)29)8-5-9-25(18)30-14-15-31-27-24-13-11-22-16-21(10-12-23(22)24)19-6-3-2-4-7-19/h2-10,12-13,16,27H,11,14-15,17H2,1H3,(H,28,29)
InChIKeyDAMBZSUOSPZIPR-UHFFFAOYSA-N
XLogP4.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid (CID 90785873) is 2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid is Cc1c(CC(=O)O)cccc1OCCONC1=CCc2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid?
The InChIKey is DAMBZSUOSPZIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-18-20(17-26(28)29)8-5-9-25(18)30-14-15-31-27-24-13-11-22-16-21(10-12-23(22)24)19-6-3-2-4-7-19/h2-10,12-13,16,27H,11,14-15,17H2,1H3,(H,28,29).
What are the key properties of 2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid?
2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid has a molecular weight of 415.49 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-[(5-phenyl-3H-inden-1-yl)amino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 90785873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).