(2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate

C20H21NO4 — CID 28991023

IUPAC(2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
SMILESCC1CC[NH+](Cc2c([O-])ccc3c2O/C(=C\c2ccco2)C3=O)CC1
InChIInChI=1S/C20H21NO4/c1-13-6-8-21(9-7-13)12-16-17(22)5-4-15-19(23)18(25-20(15)16)11-14-3-2-10-24-14/h2-5,10-11,13,22H,6-9,12H2,1H3/b18-11-
InChIKeyBWHHEFUSEHUSBS-WQRHYEAKSA-N
MW339.39 g/mol
LogP1.78
Rot. Bonds3

About (2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate

(2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate (PubChem CID 28991023) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
PubChem CID28991023
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
SMILESCC1CC[NH+](Cc2c([O-])ccc3c2O/C(=C\c2ccco2)C3=O)CC1
InChIInChI=1S/C20H21NO4/c1-13-6-8-21(9-7-13)12-16-17(22)5-4-15-19(23)18(25-20(15)16)11-14-3-2-10-24-14/h2-5,10-11,13,22H,6-9,12H2,1H3/b18-11-
InChIKeyBWHHEFUSEHUSBS-WQRHYEAKSA-N
XLogP1.78
TPSA66.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
The IUPAC name of (2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate (CID 28991023) is (2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate is CC1CC[NH+](Cc2c([O-])ccc3c2O/C(=C\c2ccco2)C3=O)CC1.
What is the InChIKey of (2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
The InChIKey is BWHHEFUSEHUSBS-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-6-8-21(9-7-13)12-16-17(22)5-4-15-19(23)18(25-20(15)16)11-14-3-2-10-24-14/h2-5,10-11,13,22H,6-9,12H2,1H3/b18-11-.
What are the key properties of (2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate?
(2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate has a molecular weight of 339.39 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 28991023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).