2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one

C24H23NO4 — CID 163117688

IUPAC2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
SMILESC[C@H]1CCCN(Cc2c(O)ccc3c2OC(=Cc2cc4ccccc4o2)C3=O)C1
InChIInChI=1S/C24H23NO4/c1-15-5-4-10-25(13-15)14-19-20(26)9-8-18-23(27)22(29-24(18)19)12-17-11-16-6-2-3-7-21(16)28-17/h2-3,6-9,11-12,15,26H,4-5,10,13-14H2,1H3/t15-/m0/s1
InChIKeyAKGDYBVHNXMFTN-HNNXBMFYSA-N
MW389.45 g/mol
LogP4.99
Rot. Bonds3

About 2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one

2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one (PubChem CID 163117688) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
PubChem CID163117688
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
SMILESC[C@H]1CCCN(Cc2c(O)ccc3c2OC(=Cc2cc4ccccc4o2)C3=O)C1
InChIInChI=1S/C24H23NO4/c1-15-5-4-10-25(13-15)14-19-20(26)9-8-18-23(27)22(29-24(18)19)12-17-11-16-6-2-3-7-21(16)28-17/h2-3,6-9,11-12,15,26H,4-5,10,13-14H2,1H3/t15-/m0/s1
InChIKeyAKGDYBVHNXMFTN-HNNXBMFYSA-N
XLogP4.99
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859892
(2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29098779
6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 163166502
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871
6-hydroxy-2-(1H-indol-3-ylmethylidene)-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4888450
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 35494317
(2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one
CID 39733916
(2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one
CID 110275515

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The IUPAC name of 2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one (CID 163117688) is 2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The canonical SMILES for 2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one is C[C@H]1CCCN(Cc2c(O)ccc3c2OC(=Cc2cc4ccccc4o2)C3=O)C1.
What is the InChIKey of 2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The InChIKey is AKGDYBVHNXMFTN-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-15-5-4-10-25(13-15)14-19-20(26)9-8-18-23(27)22(29-24(18)19)12-17-11-16-6-2-3-7-21(16)28-17/h2-3,6-9,11-12,15,26H,4-5,10,13-14H2,1H3/t15-/m0/s1.
What are the key properties of 2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one has a molecular weight of 389.45 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one is sourced from PubChem (CID 163117688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).