(E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C30H35NO9 — CID 71504593

About (E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 71504593) has the molecular formula C30H35NO9 and a molecular weight of 553.61 g/mol. Its IUPAC name is (E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

• Compound Name: (E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
• PubChem CID: 71504593
• Molecular Formula: C30H35NO9
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.23
• IUPAC Name: (E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
• SMILES: COc1ccc(NC(=O)CCCCC(=O)Oc2c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c3c2C(=O)OC3)cc1
• InChI: InChI=1S/C30H35NO9/c1-18(10-16-25(33)34)9-15-22-28(38-4)19(2)23-17-39-30(36)27(23)29(22)40-26(35)8-6-5-7-24(32)31-20-11-13-21(37-3)14-12-20/h9,11-14H,5-8,10,15-17H2,1-4H3,(H,31,32)(H,33,34)/b18-9+
• InChIKey: JKVWDZQIZKMGCT-GIJQJNRQSA-N
• XLogP: 5.14
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?

The IUPAC name of (E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 71504593) is (E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

What is the SMILES notation for (E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?

The canonical SMILES for (E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COc1ccc(NC(=O)CCCCC(=O)Oc2c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c3c2C(=O)OC3)cc1.

What is the InChIKey of (E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?

The InChIKey is JKVWDZQIZKMGCT-GIJQJNRQSA-N. The full InChI is InChI=1S/C30H35NO9/c1-18(10-16-25(33)34)9-15-22-28(38-4)19(2)23-17-39-30(36)27(23)29(22)40-26(35)8-6-5-7-24(32)31-20-11-13-21(37-3)14-12-20/h9,11-14H,5-8,10,15-17H2,1-4H3,(H,31,32)(H,33,34)/b18-9+.

What are the key properties of (E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?

(E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 553.61 g/mol, XLogP of 5.14, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 71504593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).