(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride

C25H30ClNO5 — CID 118723619

IUPAC(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
SMILESCOc1ccc(/C=C2\Oc3cc(OCCCN4CCCCC4)ccc3C2=O)cc1OC.Cl
InChIInChI=1S/C25H29NO5.ClH/c1-28-21-10-7-18(15-23(21)29-2)16-24-25(27)20-9-8-19(17-22(20)31-24)30-14-6-13-26-11-4-3-5-12-26;/h7-10,15-17H,3-6,11-14H2,1-2H3;1H/b24-16-;
InChIKeyOJTONGJPPNIKAI-PNNXLEGYSA-N
MW459.97 g/mol
LogP5.00
Rot. Bonds8

About (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride

(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride (PubChem CID 118723619) has the molecular formula C25H30ClNO5 and a molecular weight of 459.97 g/mol. Its IUPAC name is (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
PubChem CID118723619
Molecular FormulaC25H30ClNO5
Molecular Weight459.97 g/mol
Exact Mass459.18
IUPAC Name(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
SMILESCOc1ccc(/C=C2\Oc3cc(OCCCN4CCCCC4)ccc3C2=O)cc1OC.Cl
InChIInChI=1S/C25H29NO5.ClH/c1-28-21-10-7-18(15-23(21)29-2)16-24-25(27)20-9-8-19(17-22(20)31-24)30-14-6-13-26-11-4-3-5-12-26;/h7-10,15-17H,3-6,11-14H2,1-2H3;1H/b24-16-;
InChIKeyOJTONGJPPNIKAI-PNNXLEGYSA-N
XLogP5.00
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(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;hydrochloride
CID 118723601
(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
CID 118723602
(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
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5096301
ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4912099
6-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265875

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride?
The IUPAC name of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride (CID 118723619) is (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride.
What is the SMILES notation for (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride?
The canonical SMILES for (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride is COc1ccc(/C=C2\Oc3cc(OCCCN4CCCCC4)ccc3C2=O)cc1OC.Cl.
What is the InChIKey of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride?
The InChIKey is OJTONGJPPNIKAI-PNNXLEGYSA-N. The full InChI is InChI=1S/C25H29NO5.ClH/c1-28-21-10-7-18(15-23(21)29-2)16-24-25(27)20-9-8-19(17-22(20)31-24)30-14-6-13-26-11-4-3-5-12-26;/h7-10,15-17H,3-6,11-14H2,1-2H3;1H/b24-16-;.
What are the key properties of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride?
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride has a molecular weight of 459.97 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride is sourced from PubChem (CID 118723619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).