acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane

C23H29N3O6 — CID 163333659

IUPACacetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane
SMILESCC(=O)O.CC(=O)O.c1ccc2oc(-c3nccn3C3COC4(CCNCC4)C3)cc2c1
InChIInChI=1S/C19H21N3O2.2C2H4O2/c1-2-4-16-14(3-1)11-17(24-16)18-21-9-10-22(18)15-12-19(23-13-15)5-7-20-8-6-19;2*1-2(3)4/h1-4,9-11,15,20H,5-8,12-13H2;2*1H3,(H,3,4)
InChIKeyDKCPXHZBNJIEJU-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.56
Rot. Bonds2

About acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane

acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 163333659) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Nameacetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID163333659
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Nameacetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane
SMILESCC(=O)O.CC(=O)O.c1ccc2oc(-c3nccn3C3COC4(CCNCC4)C3)cc2c1
InChIInChI=1S/C19H21N3O2.2C2H4O2/c1-2-4-16-14(3-1)11-17(24-16)18-21-9-10-22(18)15-12-19(23-13-15)5-7-20-8-6-19;2*1-2(3)4/h1-4,9-11,15,20H,5-8,12-13H2;2*1H3,(H,3,4)
InChIKeyDKCPXHZBNJIEJU-UHFFFAOYSA-N
XLogP3.56
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane (CID 163333659) is acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane is CC(=O)O.CC(=O)O.c1ccc2oc(-c3nccn3C3COC4(CCNCC4)C3)cc2c1.
What is the InChIKey of acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is DKCPXHZBNJIEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.2C2H4O2/c1-2-4-16-14(3-1)11-17(24-16)18-21-9-10-22(18)15-12-19(23-13-15)5-7-20-8-6-19;2*1-2(3)4/h1-4,9-11,15,20H,5-8,12-13H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane?
acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 443.50 g/mol, XLogP of 3.56, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[2-(1-benzofuran-2-yl)imidazol-1-yl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 163333659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).