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

C36H39N3O7 — CID 71477199

IUPAC(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[5-[(1-nitroanthracen-9-yl)amino]pentyl]hex-4-enamide
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCCNc1c3ccccc3cc3cccc([N+](=O)[O-])c13)C(=O)OC2
InChIInChI=1S/C36H39N3O7/c1-22(14-16-27-34(41)32-28(21-46-36(32)42)23(2)35(27)45-3)15-17-30(40)37-18-7-4-8-19-38-33-26-12-6-5-10-24(26)20-25-11-9-13-29(31(25)33)39(43)44/h5-6,9-14,20,38,41H,4,7-8,15-19,21H2,1-3H3,(H,37,40)/b22-14+
InChIKeyXDEXNXZOSSJFGH-HYARGMPZSA-N
MW625.72 g/mol
LogP7.26
Rot. Bonds14

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

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[5-[(1-nitroanthracen-9-yl)amino]pentyl]hex-4-enamide (PubChem CID 71477199) has the molecular formula C36H39N3O7 and a molecular weight of 625.72 g/mol. Its IUPAC name is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[5-[(1-nitroanthracen-9-yl)amino]pentyl]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-[5-[(1-nitroanthracen-9-yl)amino]pentyl]hex-4-enamide
PubChem CID71477199
Molecular FormulaC36H39N3O7
Molecular Weight625.72 g/mol
Exact Mass625.28
IUPAC Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[5-[(1-nitroanthracen-9-yl)amino]pentyl]hex-4-enamide
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCCNc1c3ccccc3cc3cccc([N+](=O)[O-])c13)C(=O)OC2
InChIInChI=1S/C36H39N3O7/c1-22(14-16-27-34(41)32-28(21-46-36(32)42)23(2)35(27)45-3)15-17-30(40)37-18-7-4-8-19-38-33-26-12-6-5-10-24(26)20-25-11-9-13-29(31(25)33)39(43)44/h5-6,9-14,20,38,41H,4,7-8,15-19,21H2,1-3H3,(H,37,40)/b22-14+
InChIKeyXDEXNXZOSSJFGH-HYARGMPZSA-N
XLogP7.26
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-[5-[(1-nitroanthracen-9-yl)amino]pentyl]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-[5-[(1-nitroanthracen-9-yl)amino]pentyl]hex-4-enamide (CID 71477199) is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[5-[(1-nitroanthracen-9-yl)amino]pentyl]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-[5-[(1-nitroanthracen-9-yl)amino]pentyl]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-[5-[(1-nitroanthracen-9-yl)amino]pentyl]hex-4-enamide is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCCNc1c3ccccc3cc3cccc([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-[5-[(1-nitroanthracen-9-yl)amino]pentyl]hex-4-enamide?
The InChIKey is XDEXNXZOSSJFGH-HYARGMPZSA-N. The full InChI is InChI=1S/C36H39N3O7/c1-22(14-16-27-34(41)32-28(21-46-36(32)42)23(2)35(27)45-3)15-17-30(40)37-18-7-4-8-19-38-33-26-12-6-5-10-24(26)20-25-11-9-13-29(31(25)33)39(43)44/h5-6,9-14,20,38,41H,4,7-8,15-19,21H2,1-3H3,(H,37,40)/b22-14+.
What are the key properties of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[5-[(1-nitroanthracen-9-yl)amino]pentyl]hex-4-enamide?
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[5-[(1-nitroanthracen-9-yl)amino]pentyl]hex-4-enamide has a molecular weight of 625.72 g/mol, XLogP of 7.26, 14 rotatable bonds, 3 hydrogen bond donors, and 8 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-[5-[(1-nitroanthracen-9-yl)amino]pentyl]hex-4-enamide is sourced from PubChem (CID 71477199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).