(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one

C22H26O6 — CID 46226746

IUPAC(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one
SMILESCCC/C(=C\c1ccc(OC)c(O)c1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26O6/c1-6-7-15(10-14-8-9-18(25-2)17(23)11-14)21(24)16-12-19(26-3)22(28-5)20(13-16)27-4/h8-13,23H,6-7H2,1-5H3/b15-10+
InChIKeyGJKNPOUHEQCBTD-XNTDXEJSSA-N
MW386.44 g/mol
LogP4.49
Rot. Bonds9

About (2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one

(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one (PubChem CID 46226746) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one
PubChem CID46226746
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one
SMILESCCC/C(=C\c1ccc(OC)c(O)c1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26O6/c1-6-7-15(10-14-8-9-18(25-2)17(23)11-14)21(24)16-12-19(26-3)22(28-5)20(13-16)27-4/h8-13,23H,6-7H2,1-5H3/b15-10+
InChIKeyGJKNPOUHEQCBTD-XNTDXEJSSA-N
XLogP4.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one?
The IUPAC name of (2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one (CID 46226746) is (2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one.
What is the SMILES notation for (2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one?
The canonical SMILES for (2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one is CCC/C(=C\c1ccc(OC)c(O)c1)C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one?
The InChIKey is GJKNPOUHEQCBTD-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H26O6/c1-6-7-15(10-14-8-9-18(25-2)17(23)11-14)21(24)16-12-19(26-3)22(28-5)20(13-16)27-4/h8-13,23H,6-7H2,1-5H3/b15-10+.
What are the key properties of (2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one?
(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one has a molecular weight of 386.44 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3,4,5-trimethoxyphenyl)pentan-1-one is sourced from PubChem (CID 46226746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).