(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide

C34H36N4O7 — CID 66572879

IUPAC(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCNc1c3ccccc3nc3cccc([N+](=O)[O-])c13)C(=O)OC2
InChIInChI=1S/C34H36N4O7/c1-20(13-15-23-32(40)29-24(19-45-34(29)41)21(2)33(23)44-3)14-16-28(39)35-17-6-7-18-36-31-22-9-4-5-10-25(22)37-26-11-8-12-27(30(26)31)38(42)43/h4-5,8-13,40H,6-7,14-19H2,1-3H3,(H,35,39)(H,36,37)/b20-13+
InChIKeyCGWKRTBKMBHEEO-DEDYPNTBSA-N
MW612.68 g/mol
LogP6.27
Rot. Bonds13

About (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide (PubChem CID 66572879) has the molecular formula C34H36N4O7 and a molecular weight of 612.68 g/mol. Its IUPAC name is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide.

Molecular Properties

Compound Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide
PubChem CID66572879
Molecular FormulaC34H36N4O7
Molecular Weight612.68 g/mol
Exact Mass612.26
IUPAC Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCNc1c3ccccc3nc3cccc([N+](=O)[O-])c13)C(=O)OC2
InChIInChI=1S/C34H36N4O7/c1-20(13-15-23-32(40)29-24(19-45-34(29)41)21(2)33(23)44-3)14-16-28(39)35-17-6-7-18-36-31-22-9-4-5-10-25(22)37-26-11-8-12-27(30(26)31)38(42)43/h4-5,8-13,40H,6-7,14-19H2,1-3H3,(H,35,39)(H,36,37)/b20-13+
InChIKeyCGWKRTBKMBHEEO-DEDYPNTBSA-N
XLogP6.27
TPSA152.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide?
The IUPAC name of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide (CID 66572879) is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide.
What is the SMILES notation for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide?
The canonical SMILES for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCNc1c3ccccc3nc3cccc([N+](=O)[O-])c13)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-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide?
The InChIKey is CGWKRTBKMBHEEO-DEDYPNTBSA-N. The full InChI is InChI=1S/C34H36N4O7/c1-20(13-15-23-32(40)29-24(19-45-34(29)41)21(2)33(23)44-3)14-16-28(39)35-17-6-7-18-36-31-22-9-4-5-10-25(22)37-26-11-8-12-27(30(26)31)38(42)43/h4-5,8-13,40H,6-7,14-19H2,1-3H3,(H,35,39)(H,36,37)/b20-13+.
What are the key properties of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide?
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide has a molecular weight of 612.68 g/mol, XLogP of 6.27, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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-N-[4-[(1-nitroacridin-9-yl)amino]butyl]hex-4-enamide is sourced from PubChem (CID 66572879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).