3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C24H30Cl3NO6 — CID 54134247

About 3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 54134247) has the molecular formula C24H30Cl3NO6 and a molecular weight of 534.86 g/mol. Its IUPAC name is 3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: 3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• PubChem CID: 54134247
• Molecular Formula: C24H30Cl3NO6
• Molecular Weight: 534.86 g/mol
• Exact Mass: 533.11
• IUPAC Name: 3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• SMILES: COc1c(C)c2c(c(NC(=O)C(Cl)(Cl)Cl)c1CC=C(C)CCC(=O)OCCC(C)C)C(=O)OC2
• InChI: InChI=1S/C24H30Cl3NO6/c1-13(2)10-11-33-18(29)9-7-14(3)6-8-16-20(28-23(31)24(25,26)27)19-17(12-34-22(19)30)15(4)21(16)32-5/h6,13H,7-12H2,1-5H3,(H,28,31)
• InChIKey: NWNVAYGOQBPVEY-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.86
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The IUPAC name of 3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 54134247) is 3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

What is the SMILES notation for 3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The canonical SMILES for 3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1c(C)c2c(c(NC(=O)C(Cl)(Cl)Cl)c1CC=C(C)CCC(=O)OCCC(C)C)C(=O)OC2.

What is the InChIKey of 3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The InChIKey is NWNVAYGOQBPVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl3NO6/c1-13(2)10-11-33-18(29)9-7-14(3)6-8-16-20(28-23(31)24(25,26)27)19-17(12-34-22(19)30)15(4)21(16)32-5/h6,13H,7-12H2,1-5H3,(H,28,31).

What are the key properties of 3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 534.86 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 54134247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).