(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

C25H29NO5 — CID 110275405

IUPAC(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
SMILESCOc1cccc(/C=C2\Oc3c(CN4CCCCC4C)c(O)cc(C)c3C2=O)c1OC
InChIInChI=1S/C25H29NO5/c1-15-12-19(27)18(14-26-11-6-5-8-16(26)2)25-22(15)23(28)21(31-25)13-17-9-7-10-20(29-3)24(17)30-4/h7,9-10,12-13,16,27H,5-6,8,11,14H2,1-4H3/b21-13-
InChIKeyBUEDSMCDXRTNOJ-BKUYFWCQSA-N
MW423.51 g/mol
LogP4.71
Rot. Bonds5

About (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (PubChem CID 110275405) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
PubChem CID110275405
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
SMILESCOc1cccc(/C=C2\Oc3c(CN4CCCCC4C)c(O)cc(C)c3C2=O)c1OC
InChIInChI=1S/C25H29NO5/c1-15-12-19(27)18(14-26-11-6-5-8-16(26)2)25-22(15)23(28)21(31-25)13-17-9-7-10-20(29-3)24(17)30-4/h7,9-10,12-13,16,27H,5-6,8,11,14H2,1-4H3/b21-13-
InChIKeyBUEDSMCDXRTNOJ-BKUYFWCQSA-N
XLogP4.71
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 6216752
(2Z)-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 29093891
(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275379
6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 163167497
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 53299205
2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 163129299
2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859555
ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate
CID 95399524
(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 44916688
7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 78149474
(1S,9R)-11-[[(2Z)-6-hydroxy-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95399193
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one (CID 110275405) is (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is COc1cccc(/C=C2\Oc3c(CN4CCCCC4C)c(O)cc(C)c3C2=O)c1OC.
What is the InChIKey of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
The InChIKey is BUEDSMCDXRTNOJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H29NO5/c1-15-12-19(27)18(14-26-11-6-5-8-16(26)2)25-22(15)23(28)21(31-25)13-17-9-7-10-20(29-3)24(17)30-4/h7,9-10,12-13,16,27H,5-6,8,11,14H2,1-4H3/b21-13-.
What are the key properties of (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one?
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one has a molecular weight of 423.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one is sourced from PubChem (CID 110275405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).