(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one

C18H18NO4+ — CID 2034534

IUPAC(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2C[NH+]1CCCC1
InChIInChI=1S/C18H17NO4/c20-15-6-5-13-17(21)16(10-12-4-3-9-22-12)23-18(13)14(15)11-19-7-1-2-8-19/h3-6,9-10,20H,1-2,7-8,11H2/p+1/b16-10-
InChIKeyYYSLIRNXIUWMBX-YBEGLDIGSA-O
MW312.35 g/mol
LogP1.78
Rot. Bonds3

About (2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one

(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 2034534) has the molecular formula C18H18NO4+ and a molecular weight of 312.35 g/mol. Its IUPAC name is (2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
PubChem CID2034534
Molecular FormulaC18H18NO4+
Molecular Weight312.35 g/mol
Exact Mass312.12
IUPAC Name(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2C[NH+]1CCCC1
InChIInChI=1S/C18H17NO4/c20-15-6-5-13-17(21)16(10-12-4-3-9-22-12)23-18(13)14(15)11-19-7-1-2-8-19/h3-6,9-10,20H,1-2,7-8,11H2/p+1/b16-10-
InChIKeyYYSLIRNXIUWMBX-YBEGLDIGSA-O
XLogP1.78
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614
(2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 28991023
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7198005
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 7197940
2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859555
2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198118
(2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 2038661
(2Z)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-one
CID 7243270
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 2028356

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one (CID 2034534) is (2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one is O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2C[NH+]1CCCC1.
What is the InChIKey of (2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is YYSLIRNXIUWMBX-YBEGLDIGSA-O. The full InChI is InChI=1S/C18H17NO4/c20-15-6-5-13-17(21)16(10-12-4-3-9-22-12)23-18(13)14(15)11-19-7-1-2-8-19/h3-6,9-10,20H,1-2,7-8,11H2/p+1/b16-10-.
What are the key properties of (2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one?
(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 312.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 2034534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).