(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

C25H25NO3 — CID 159758050

IUPAC(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESCC1=C(/C=C2\Oc3c(ccc(O)c3CN3CCCCC3)C2=O)c2ccccc2C1
InChIInChI=1S/C25H25NO3/c1-16-13-17-7-3-4-8-18(17)20(16)14-23-24(28)19-9-10-22(27)21(25(19)29-23)15-26-11-5-2-6-12-26/h3-4,7-10,14,27H,2,5-6,11-13,15H2,1H3/b23-14-
InChIKeyXOIBHYVRYZQYJV-UCQKPKSFSA-N
MW387.48 g/mol
LogP4.87
Rot. Bonds3

About (2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 159758050) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID159758050
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESCC1=C(/C=C2\Oc3c(ccc(O)c3CN3CCCCC3)C2=O)c2ccccc2C1
InChIInChI=1S/C25H25NO3/c1-16-13-17-7-3-4-8-18(17)20(16)14-23-24(28)19-9-10-22(27)21(25(19)29-23)15-26-11-5-2-6-12-26/h3-4,7-10,14,27H,2,5-6,11-13,15H2,1H3/b23-14-
InChIKeyXOIBHYVRYZQYJV-UCQKPKSFSA-N
XLogP4.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (CID 159758050) is (2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is CC1=C(/C=C2\Oc3c(ccc(O)c3CN3CCCCC3)C2=O)c2ccccc2C1.
What is the InChIKey of (2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is XOIBHYVRYZQYJV-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H25NO3/c1-16-13-17-7-3-4-8-18(17)20(16)14-23-24(28)19-9-10-22(27)21(25(19)29-23)15-26-11-5-2-6-12-26/h3-4,7-10,14,27H,2,5-6,11-13,15H2,1H3/b23-14-.
What are the key properties of (2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 387.48 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 159758050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).