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

C24H34N2O6 — CID 67046548

IUPAC(E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid
SMILESCOc1c(C)c2c(c(N)c1C/C=C(\C)C(CCCN1CCOCC1)CC(=O)O)C(=O)OC2
InChIInChI=1S/C24H34N2O6/c1-15(17(13-20(27)28)5-4-8-26-9-11-31-12-10-26)6-7-18-22(25)21-19(14-32-24(21)29)16(2)23(18)30-3/h6,17H,4-5,7-14,25H2,1-3H3,(H,27,28)/b15-6+
InChIKeyJXCNXFNYOIFRJA-GIDUJCDVSA-N
MW446.54 g/mol
LogP2.95
Rot. Bonds10

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

(E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid (PubChem CID 67046548) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is (E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid
PubChem CID67046548
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name(E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid
SMILESCOc1c(C)c2c(c(N)c1C/C=C(\C)C(CCCN1CCOCC1)CC(=O)O)C(=O)OC2
InChIInChI=1S/C24H34N2O6/c1-15(17(13-20(27)28)5-4-8-26-9-11-31-12-10-26)6-7-18-22(25)21-19(14-32-24(21)29)16(2)23(18)30-3/h6,17H,4-5,7-14,25H2,1-3H3,(H,27,28)/b15-6+
InChIKeyJXCNXFNYOIFRJA-GIDUJCDVSA-N
XLogP2.95
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid?
The IUPAC name of (E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid (CID 67046548) is (E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid.
What is the SMILES notation for (E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid?
The canonical SMILES for (E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid is COc1c(C)c2c(c(N)c1C/C=C(\C)C(CCCN1CCOCC1)CC(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid?
The InChIKey is JXCNXFNYOIFRJA-GIDUJCDVSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-15(17(13-20(27)28)5-4-8-26-9-11-31-12-10-26)6-7-18-22(25)21-19(14-32-24(21)29)16(2)23(18)30-3/h6,17H,4-5,7-14,25H2,1-3H3,(H,27,28)/b15-6+.
What are the key properties of (E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid?
(E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid has a molecular weight of 446.54 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-3-(3-morpholin-4-ylpropyl)hex-4-enoic acid is sourced from PubChem (CID 67046548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).