(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one

C27H26N2O4 — CID 39733932

IUPAC(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one
SMILESCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC[C@@H]3c3cccnc3)C2=O)cc1
InChIInChI=1S/C27H26N2O4/c1-32-20-9-7-18(8-10-20)15-25-26(31)21-11-12-24(30)22(27(21)33-25)17-29-14-3-2-6-23(29)19-5-4-13-28-16-19/h4-5,7-13,15-16,23,30H,2-3,6,14,17H2,1H3/b25-15-/t23-/m1/s1
InChIKeyNSPKOYAWBNWQTQ-UELZEPHDSA-N
MW442.52 g/mol
LogP5.14
Rot. Bonds5

About (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one

(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one (PubChem CID 39733932) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one
PubChem CID39733932
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one
SMILESCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC[C@@H]3c3cccnc3)C2=O)cc1
InChIInChI=1S/C27H26N2O4/c1-32-20-9-7-18(8-10-20)15-25-26(31)21-11-12-24(30)22(27(21)33-25)17-29-14-3-2-6-23(29)19-5-4-13-28-16-19/h4-5,7-13,15-16,23,30H,2-3,6,14,17H2,1H3/b25-15-/t23-/m1/s1
InChIKeyNSPKOYAWBNWQTQ-UELZEPHDSA-N
XLogP5.14
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.14
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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Launch Full Analysis

Related Compounds

7-hydroxy-3-(4-methoxyphenyl)-8-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 51824227
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 53299205
6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 163167497
6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 163166502
(2Z)-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 29093891
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859555
7-hydroxy-3-phenyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one
CID 29148177
7-hydroxy-3-pyridin-2-yl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 136887035
2-[(2-ethoxyphenyl)methylidene]-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 163129299
2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-1,3-oxazole
CID 45251385

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one (CID 39733932) is (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one is COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC[C@@H]3c3cccnc3)C2=O)cc1.
What is the InChIKey of (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The InChIKey is NSPKOYAWBNWQTQ-UELZEPHDSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-32-20-9-7-18(8-10-20)15-25-26(31)21-11-12-24(30)22(27(21)33-25)17-29-14-3-2-6-23(29)19-5-4-13-28-16-19/h4-5,7-13,15-16,23,30H,2-3,6,14,17H2,1H3/b25-15-/t23-/m1/s1.
What are the key properties of (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one has a molecular weight of 442.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one is sourced from PubChem (CID 39733932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).