6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one

C22H21NO7 — CID 4911833

IUPAC6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccco2)Oc2cc(OCC(=O)N3CCC4(CC3)OCCO4)ccc21
InChIInChI=1S/C22H21NO7/c24-20(23-7-5-22(6-8-23)28-10-11-29-22)14-27-16-3-4-17-18(12-16)30-19(21(17)25)13-15-2-1-9-26-15/h1-4,9,12-13H,5-8,10-11,14H2
InChIKeyNGBNFSKHXYZRHA-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.64
Rot. Bonds4

About 6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one

6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one (PubChem CID 4911833) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one
PubChem CID4911833
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccco2)Oc2cc(OCC(=O)N3CCC4(CC3)OCCO4)ccc21
InChIInChI=1S/C22H21NO7/c24-20(23-7-5-22(6-8-23)28-10-11-29-22)14-27-16-3-4-17-18(12-16)30-19(21(17)25)13-15-2-1-9-26-15/h1-4,9,12-13H,5-8,10-11,14H2
InChIKeyNGBNFSKHXYZRHA-UHFFFAOYSA-N
XLogP2.64
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 943647
2-(3,4-dimethylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 112977915
6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4905913
methyl 2-[[2-[[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]benzoate
CID 4973742
2-[(2,5-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4908450
2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4870091
ethyl (2S)-2-[[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2010044
2-[(2,4-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4904265
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5009227
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929
1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-naphthalen-2-yloxyethanone
CID 90510476
6-[(2,4-dichlorophenyl)methoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one
CID 4301939

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of 6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one (CID 4911833) is 6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for 6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for 6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one is O=C1C(=Cc2ccco2)Oc2cc(OCC(=O)N3CCC4(CC3)OCCO4)ccc21.
What is the InChIKey of 6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is NGBNFSKHXYZRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c24-20(23-7-5-22(6-8-23)28-10-11-29-22)14-27-16-3-4-17-18(12-16)30-19(21(17)25)13-15-2-1-9-26-15/h1-4,9,12-13H,5-8,10-11,14H2.
What are the key properties of 6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one?
6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 411.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 4911833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).