7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

C25H29NO6 — CID 4833690

IUPAC7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(C=C2Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)c(OC)c1OC
InChIInChI=1S/C25H29NO6/c1-29-20-11-8-16(23(30-2)25(20)31-3)14-21-22(28)17-9-10-19(27)18(24(17)32-21)15-26-12-6-4-5-7-13-26/h8-11,14,27H,4-7,12-13,15H2,1-3H3
InChIKeyKBVDOOXMWPDGPW-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.41
Rot. Bonds6

About 7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 4833690) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID4833690
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(C=C2Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)c(OC)c1OC
InChIInChI=1S/C25H29NO6/c1-29-20-11-8-16(23(30-2)25(20)31-3)14-21-22(28)17-9-10-19(27)18(24(17)32-21)15-26-12-6-4-5-7-13-26/h8-11,14,27H,4-7,12-13,15H2,1-3H3
InChIKeyKBVDOOXMWPDGPW-UHFFFAOYSA-N
XLogP4.41
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 29093891
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 6216752
(2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 35494331
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
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871
ethyl 1-[[(2Z)-6-hydroxy-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275854
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105021
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 53299205

Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (CID 4833690) is 7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is COc1ccc(C=C2Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)c(OC)c1OC.
What is the InChIKey of 7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is KBVDOOXMWPDGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-29-20-11-8-16(23(30-2)25(20)31-3)14-21-22(28)17-9-10-19(27)18(24(17)32-21)15-26-12-6-4-5-7-13-26/h8-11,14,27H,4-7,12-13,15H2,1-3H3.
What are the key properties of 7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 439.51 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4833690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).