2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one

C24H27NO4 — CID 163129299

IUPAC2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
SMILESCCOc1ccccc1C=C1Oc2c(ccc(O)c2CN2CCCC[C@H]2C)C1=O
InChIInChI=1S/C24H27NO4/c1-3-28-21-10-5-4-9-17(21)14-22-23(27)18-11-12-20(26)19(24(18)29-22)15-25-13-7-6-8-16(25)2/h4-5,9-12,14,16,26H,3,6-8,13,15H2,1-2H3/t16-/m1/s1
InChIKeyFNCSVANLNYWTRD-MRXNPFEDSA-N
MW393.48 g/mol
LogP4.78
Rot. Bonds5

About 2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one

2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one (PubChem CID 163129299) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
PubChem CID163129299
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
SMILESCCOc1ccccc1C=C1Oc2c(ccc(O)c2CN2CCCC[C@H]2C)C1=O
InChIInChI=1S/C24H27NO4/c1-3-28-21-10-5-4-9-17(21)14-22-23(27)18-11-12-20(26)19(24(18)29-22)15-25-13-7-6-8-16(25)2/h4-5,9-12,14,16,26H,3,6-8,13,15H2,1-2H3/t16-/m1/s1
InChIKeyFNCSVANLNYWTRD-MRXNPFEDSA-N
XLogP4.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 53299205
(2Z)-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 29093891
2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859555
(2Z)-2-[(4-fluorophenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 44916688
6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 163167497
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275405
6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7197834
(2Z)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-one
CID 7243270
6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7197868
ethyl 1-[[(2Z)-6-hydroxy-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275854
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 2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The IUPAC name of 2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one (CID 163129299) is 2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The canonical SMILES for 2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one is CCOc1ccccc1C=C1Oc2c(ccc(O)c2CN2CCCC[C@H]2C)C1=O.
What is the InChIKey of 2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The InChIKey is FNCSVANLNYWTRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27NO4/c1-3-28-21-10-5-4-9-17(21)14-22-23(27)18-11-12-20(26)19(24(18)29-22)15-25-13-7-6-8-16(25)2/h4-5,9-12,14,16,26H,3,6-8,13,15H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one has a molecular weight of 393.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one is sourced from PubChem (CID 163129299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).