2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide

C27H28N2O4 — CID 123670772

IUPAC2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide
SMILESCN(C(=O)COc1ccc2occc2c1)C(CN1CCC(O)C1)c1cccc2ccccc12
InChIInChI=1S/C27H28N2O4/c1-28(27(31)18-33-22-9-10-26-20(15-22)12-14-32-26)25(17-29-13-11-21(30)16-29)24-8-4-6-19-5-2-3-7-23(19)24/h2-10,12,14-15,21,25,30H,11,13,16-18H2,1H3
InChIKeyZOJISMKTPWQMFL-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.23
Rot. Bonds7

About 2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide

2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide (PubChem CID 123670772) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide
PubChem CID123670772
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide
SMILESCN(C(=O)COc1ccc2occc2c1)C(CN1CCC(O)C1)c1cccc2ccccc12
InChIInChI=1S/C27H28N2O4/c1-28(27(31)18-33-22-9-10-26-20(15-22)12-14-32-26)25(17-29-13-11-21(30)16-29)24-8-4-6-19-5-2-3-7-23(19)24/h2-10,12,14-15,21,25,30H,11,13,16-18H2,1H3
InChIKeyZOJISMKTPWQMFL-UHFFFAOYSA-N
XLogP4.23
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide?
The IUPAC name of 2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide (CID 123670772) is 2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide?
The canonical SMILES for 2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide is CN(C(=O)COc1ccc2occc2c1)C(CN1CCC(O)C1)c1cccc2ccccc12.
What is the InChIKey of 2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide?
The InChIKey is ZOJISMKTPWQMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-28(27(31)18-33-22-9-10-26-20(15-22)12-14-32-26)25(17-29-13-11-21(30)16-29)24-8-4-6-19-5-2-3-7-23(19)24/h2-10,12,14-15,21,25,30H,11,13,16-18H2,1H3.
What are the key properties of 2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide?
2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide has a molecular weight of 444.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-yloxy)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-naphthalen-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 123670772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).