7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

C24H29NO6 — CID 4834617

IUPAC7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCCCCN(C)Cc1c(O)ccc2c1OC(=Cc1cc(OC)c(OC)cc1OC)C2=O
InChIInChI=1S/C24H29NO6/c1-6-7-10-25(2)14-17-18(26)9-8-16-23(27)22(31-24(16)17)12-15-11-20(29-4)21(30-5)13-19(15)28-3/h8-9,11-13,26H,6-7,10,14H2,1-5H3
InChIKeyHARVLEMMZDHHDO-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.27
Rot. Bonds9

About 7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 4834617) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID4834617
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCCCCN(C)Cc1c(O)ccc2c1OC(=Cc1cc(OC)c(OC)cc1OC)C2=O
InChIInChI=1S/C24H29NO6/c1-6-7-10-25(2)14-17-18(26)9-8-16-23(27)22(31-24(16)17)12-15-11-20(29-4)21(30-5)13-19(15)28-3/h8-9,11-13,26H,6-7,10,14H2,1-5H3
InChIKeyHARVLEMMZDHHDO-UHFFFAOYSA-N
XLogP4.27
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of 7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (CID 4834617) is 7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is CCCCN(C)Cc1c(O)ccc2c1OC(=Cc1cc(OC)c(OC)cc1OC)C2=O.
What is the InChIKey of 7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is HARVLEMMZDHHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-6-7-10-25(2)14-17-18(26)9-8-16-23(27)22(31-24(16)17)12-15-11-20(29-4)21(30-5)13-19(15)28-3/h8-9,11-13,26H,6-7,10,14H2,1-5H3.
What are the key properties of 7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 427.50 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4834617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).