2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid

C26H25NO5 — CID 15230247

IUPAC2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC2CC(=O)NOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25NO5/c28-24(16-20-14-15-22-21(20)12-7-13-23(22)31-17-25(29)30)27-32-26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,20,26H,14-17H2,(H,27,28)(H,29,30)
InChIKeyRNLQXIDXGMJACN-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.41
Rot. Bonds9

About 2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid

2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (PubChem CID 15230247) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
PubChem CID15230247
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC2CC(=O)NOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25NO5/c28-24(16-20-14-15-22-21(20)12-7-13-23(22)31-17-25(29)30)27-32-26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,20,26H,14-17H2,(H,27,28)(H,29,30)
InChIKeyRNLQXIDXGMJACN-UHFFFAOYSA-N
XLogP4.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (CID 15230247) is 2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC2CC(=O)NOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The InChIKey is RNLQXIDXGMJACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c28-24(16-20-14-15-22-21(20)12-7-13-23(22)31-17-25(29)30)27-32-26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,20,26H,14-17H2,(H,27,28)(H,29,30).
What are the key properties of 2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid has a molecular weight of 431.49 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is sourced from PubChem (CID 15230247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).