(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride

C23H26ClNO5 — CID 118723583

IUPAC(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
SMILESCOc1cccc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)c1OC.Cl
InChIInChI=1S/C23H25NO5.ClH/c1-26-19-7-5-6-16(23(19)27-2)14-21-22(25)18-9-8-17(15-20(18)29-21)28-13-12-24-10-3-4-11-24;/h5-9,14-15H,3-4,10-13H2,1-2H3;1H/b21-14-;
InChIKeyIZGKOQSNWKUKCL-UXTSPRGOSA-N
MW431.92 g/mol
LogP4.22
Rot. Bonds7

About (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride

(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride (PubChem CID 118723583) has the molecular formula C23H26ClNO5 and a molecular weight of 431.92 g/mol. Its IUPAC name is (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
PubChem CID118723583
Molecular FormulaC23H26ClNO5
Molecular Weight431.92 g/mol
Exact Mass431.15
IUPAC Name(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
SMILESCOc1cccc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)c1OC.Cl
InChIInChI=1S/C23H25NO5.ClH/c1-26-19-7-5-6-16(23(19)27-2)14-21-22(25)18-9-8-17(15-20(18)29-21)28-13-12-24-10-3-4-11-24;/h5-9,14-15H,3-4,10-13H2,1-2H3;1H/b21-14-;
InChIKeyIZGKOQSNWKUKCL-UXTSPRGOSA-N
XLogP4.22
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one
CID 118723584
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one
CID 176731629
(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one
CID 118723588
(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
CID 118723572
(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
CID 118723601
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
CID 118723619
(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
CID 118723603
(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one
CID 118723602
2-[(2,3-dimethoxyphenyl)methylidene]-6-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-1-benzofuran-3-one
CID 4870091
2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 6532887
ethyl 1-[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4901574
6-ethoxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3721426

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride?
The IUPAC name of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride (CID 118723583) is (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride.
What is the SMILES notation for (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride?
The canonical SMILES for (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride is COc1cccc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)c1OC.Cl.
What is the InChIKey of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride?
The InChIKey is IZGKOQSNWKUKCL-UXTSPRGOSA-N. The full InChI is InChI=1S/C23H25NO5.ClH/c1-26-19-7-5-6-16(23(19)27-2)14-21-22(25)18-9-8-17(15-20(18)29-21)28-13-12-24-10-3-4-11-24;/h5-9,14-15H,3-4,10-13H2,1-2H3;1H/b21-14-;.
What are the key properties of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride?
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride has a molecular weight of 431.92 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride is sourced from PubChem (CID 118723583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).