(E)-6-[4-[5-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C31H37NO10 — CID 71504408

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

(E)-6-[4-[5-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 71504408) has the molecular formula C31H37NO10 and a molecular weight of 583.63 g/mol. Its IUPAC name is (E)-6-[4-[5-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

• Compound Name: (E)-6-[4-[5-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
• PubChem CID: 71504408
• Molecular Formula: C31H37NO10
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.24
• IUPAC Name: (E)-6-[4-[5-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
• SMILES: COc1ccc(CNC(=O)CCCC(=O)Oc2c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c3c2C(=O)OC3)cc1OC
• InChI: InChI=1S/C31H37NO10/c1-18(10-14-26(34)35)9-12-21-29(40-5)19(2)22-17-41-31(37)28(22)30(21)42-27(36)8-6-7-25(33)32-16-20-11-13-23(38-3)24(15-20)39-4/h9,11,13,15H,6-8,10,12,14,16-17H2,1-5H3,(H,32,33)(H,34,35)/b18-9+
• InChIKey: JDWYLHVQSNSLJT-GIJQJNRQSA-N
• XLogP: 4.44
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[5-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?

The IUPAC name of (E)-6-[4-[5-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 71504408) is (E)-6-[4-[5-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

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

The canonical SMILES for (E)-6-[4-[5-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COc1ccc(CNC(=O)CCCC(=O)Oc2c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c3c2C(=O)OC3)cc1OC.

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

The InChIKey is JDWYLHVQSNSLJT-GIJQJNRQSA-N. The full InChI is InChI=1S/C31H37NO10/c1-18(10-14-26(34)35)9-12-21-29(40-5)19(2)22-17-41-31(37)28(22)30(21)42-27(36)8-6-7-25(33)32-16-20-11-13-23(38-3)24(15-20)39-4/h9,11,13,15H,6-8,10,12,14,16-17H2,1-5H3,(H,32,33)(H,34,35)/b18-9+.

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

(E)-6-[4-[5-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 583.63 g/mol, XLogP of 4.44, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-[4-[5-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 71504408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).