(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid

C23H31NO7 — CID 67416139

IUPAC(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CC(CCN1CCOCC1)C(=O)O)C(=O)OC2
InChIInChI=1S/C23H31NO7/c1-14(12-16(22(26)27)6-7-24-8-10-30-11-9-24)4-5-17-20(25)19-18(13-31-23(19)28)15(2)21(17)29-3/h4,16,25H,5-13H2,1-3H3,(H,26,27)/b14-4+
InChIKeyHQFQFESBJLMRAD-LNKIKWGQSA-N
MW433.50 g/mol
LogP2.68
Rot. Bonds9

About (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid (PubChem CID 67416139) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid
PubChem CID67416139
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CC(CCN1CCOCC1)C(=O)O)C(=O)OC2
InChIInChI=1S/C23H31NO7/c1-14(12-16(22(26)27)6-7-24-8-10-30-11-9-24)4-5-17-20(25)19-18(13-31-23(19)28)15(2)21(17)29-3/h4,16,25H,5-13H2,1-3H3,(H,26,27)/b14-4+
InChIKeyHQFQFESBJLMRAD-LNKIKWGQSA-N
XLogP2.68
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid 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 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid?
The IUPAC name of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid (CID 67416139) is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid.
What is the SMILES notation for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid?
The canonical SMILES for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid is COc1c(C)c2c(c(O)c1C/C=C(\C)CC(CCN1CCOCC1)C(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid?
The InChIKey is HQFQFESBJLMRAD-LNKIKWGQSA-N. The full InChI is InChI=1S/C23H31NO7/c1-14(12-16(22(26)27)6-7-24-8-10-30-11-9-24)4-5-17-20(25)19-18(13-31-23(19)28)15(2)21(17)29-3/h4,16,25H,5-13H2,1-3H3,(H,26,27)/b14-4+.
What are the key properties of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid?
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid has a molecular weight of 433.50 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid is sourced from PubChem (CID 67416139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).