9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane

C27H31NO4 — CID 123403342

IUPAC9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCCOC1CC(c2ccccc2)OC2(CCN(C3(c4cc5ccccc5o4)CO3)CC2)C1
InChIInChI=1S/C27H31NO4/c1-2-29-22-17-24(20-8-4-3-5-9-20)32-26(18-22)12-14-28(15-13-26)27(19-30-27)25-16-21-10-6-7-11-23(21)31-25/h3-11,16,22,24H,2,12-15,17-19H2,1H3
InChIKeyRVZRILSEJSAVFJ-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.41
Rot. Bonds5

About 9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane

9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 123403342) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane
PubChem CID123403342
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCCOC1CC(c2ccccc2)OC2(CCN(C3(c4cc5ccccc5o4)CO3)CC2)C1
InChIInChI=1S/C27H31NO4/c1-2-29-22-17-24(20-8-4-3-5-9-20)32-26(18-22)12-14-28(15-13-26)27(19-30-27)25-16-21-10-6-7-11-23(21)31-25/h3-11,16,22,24H,2,12-15,17-19H2,1H3
InChIKeyRVZRILSEJSAVFJ-UHFFFAOYSA-N
XLogP5.41
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane (CID 123403342) is 9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane is CCOC1CC(c2ccccc2)OC2(CCN(C3(c4cc5ccccc5o4)CO3)CC2)C1.
What is the InChIKey of 9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is RVZRILSEJSAVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-2-29-22-17-24(20-8-4-3-5-9-20)32-26(18-22)12-14-28(15-13-26)27(19-30-27)25-16-21-10-6-7-11-23(21)31-25/h3-11,16,22,24H,2,12-15,17-19H2,1H3.
What are the key properties of 9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane?
9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 433.55 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1-benzofuran-2-yl)oxiran-2-yl]-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 123403342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).