(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride

C23H26ClNO4 — CID 118723572

IUPAC(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
SMILESCOc1ccc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc1.Cl
InChIInChI=1S/C23H25NO4.ClH/c1-26-18-7-5-17(6-8-18)15-22-23(25)20-10-9-19(16-21(20)28-22)27-14-13-24-11-3-2-4-12-24;/h5-10,15-16H,2-4,11-14H2,1H3;1H/b22-15-;
InChIKeyZRXVOJXKNUQQEP-YNYSCKANSA-N
MW415.92 g/mol
LogP4.60
Rot. Bonds6

About (2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride

(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride (PubChem CID 118723572) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is (2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
PubChem CID118723572
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
SMILESCOc1ccc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc1.Cl
InChIInChI=1S/C23H25NO4.ClH/c1-26-18-7-5-17(6-8-18)15-22-23(25)20-10-9-19(16-21(20)28-22)27-14-13-24-11-3-2-4-12-24;/h5-10,15-16H,2-4,11-14H2,1H3;1H/b22-15-;
InChIKeyZRXVOJXKNUQQEP-YNYSCKANSA-N
XLogP4.60
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
CID 118723601
(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-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one
CID 118723602
(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
(2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one
CID 118734220
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride?
The IUPAC name of (2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride (CID 118723572) is (2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride.
What is the SMILES notation for (2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride?
The canonical SMILES for (2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride is COc1ccc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc1.Cl.
What is the InChIKey of (2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride?
The InChIKey is ZRXVOJXKNUQQEP-YNYSCKANSA-N. The full InChI is InChI=1S/C23H25NO4.ClH/c1-26-18-7-5-17(6-8-18)15-22-23(25)20-10-9-19(16-21(20)28-22)27-14-13-24-11-3-2-4-12-24;/h5-10,15-16H,2-4,11-14H2,1H3;1H/b22-15-;.
What are the key properties of (2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride?
(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride has a molecular weight of 415.92 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride is sourced from PubChem (CID 118723572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).