ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one

C26H41NO2 — CID 90900220

IUPACethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one
SMILESCC.CC.CC.CC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CO)C1
InChIInChI=1S/C20H23NO2.3C2H6/c1-16(23)20(17-8-4-2-5-9-17,18-10-6-3-7-11-18)19-12-13-21(14-19)15-22;3*1-2/h2-11,19,22H,12-15H2,1H3;3*1-2H3
InChIKeyHLMWUTGYMLIFPB-UHFFFAOYSA-N
MW399.62 g/mol
LogP5.91
Rot. Bonds5

About ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one

ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one (PubChem CID 90900220) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one.

Molecular Properties

Compound Nameethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one
PubChem CID90900220
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Nameethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one
SMILESCC.CC.CC.CC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CO)C1
InChIInChI=1S/C20H23NO2.3C2H6/c1-16(23)20(17-8-4-2-5-9-17,18-10-6-3-7-11-18)19-12-13-21(14-19)15-22;3*1-2/h2-11,19,22H,12-15H2,1H3;3*1-2H3
InChIKeyHLMWUTGYMLIFPB-UHFFFAOYSA-N
XLogP5.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one?
The IUPAC name of ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one (CID 90900220) is ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one.
What is the SMILES notation for ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one?
The canonical SMILES for ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one is CC.CC.CC.CC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CO)C1.
What is the InChIKey of ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one?
The InChIKey is HLMWUTGYMLIFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2.3C2H6/c1-16(23)20(17-8-4-2-5-9-17,18-10-6-3-7-11-18)19-12-13-21(14-19)15-22;3*1-2/h2-11,19,22H,12-15H2,1H3;3*1-2H3.
What are the key properties of ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one?
ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one has a molecular weight of 399.62 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(hydroxymethyl)pyrrolidin-3-yl]-1,1-diphenylpropan-2-one is sourced from PubChem (CID 90900220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).