(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride

C23H26ClNO4 — CID 118723601

IUPAC(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
SMILESCOc1cccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)c1.Cl
InChIInChI=1S/C23H25NO4.ClH/c1-26-18-7-4-6-17(14-18)15-22-23(25)20-9-8-19(16-21(20)28-22)27-13-5-12-24-10-2-3-11-24;/h4,6-9,14-16H,2-3,5,10-13H2,1H3;1H/b22-15-;
InChIKeyNENALDBXLSLZKH-YNYSCKANSA-N
MW415.92 g/mol
LogP4.60
Rot. Bonds7

About (2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride

(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride (PubChem CID 118723601) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is (2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
PubChem CID118723601
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
SMILESCOc1cccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)c1.Cl
InChIInChI=1S/C23H25NO4.ClH/c1-26-18-7-4-6-17(14-18)15-22-23(25)20-9-8-19(16-21(20)28-22)27-13-5-12-24-10-2-3-11-24;/h4,6-9,14-16H,2-3,5,10-13H2,1H3;1H/b22-15-;
InChIKeyNENALDBXLSLZKH-YNYSCKANSA-N
XLogP4.60
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one
CID 118723602
(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
CID 118723603
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
CID 118723619
(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
CID 118723572
(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-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
CID 118723583
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-3-one
CID 118723584
6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3810008
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride?
The IUPAC name of (2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride (CID 118723601) is (2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride.
What is the SMILES notation for (2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride?
The canonical SMILES for (2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride is COc1cccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)c1.Cl.
What is the InChIKey of (2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride?
The InChIKey is NENALDBXLSLZKH-YNYSCKANSA-N. The full InChI is InChI=1S/C23H25NO4.ClH/c1-26-18-7-4-6-17(14-18)15-22-23(25)20-9-8-19(16-21(20)28-22)27-13-5-12-24-10-2-3-11-24;/h4,6-9,14-16H,2-3,5,10-13H2,1H3;1H/b22-15-;.
What are the key properties of (2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride?
(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride has a molecular weight of 415.92 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride is sourced from PubChem (CID 118723601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).