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

C24H31F2NO6 — CID 54295778

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

3-methylbutyl 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 54295778) has the molecular formula C24H31F2NO6 and a molecular weight of 467.51 g/mol. Its IUPAC name is 3-methylbutyl 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: 3-methylbutyl 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• PubChem CID: 54295778
• Molecular Formula: C24H31F2NO6
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.21
• IUPAC Name: 3-methylbutyl 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• SMILES: COc1c(C)c2c(c(NC(=O)C(F)F)c1CC=C(C)CCC(=O)OCCC(C)C)C(=O)OC2
• InChI: InChI=1S/C24H31F2NO6/c1-13(2)10-11-32-18(28)9-7-14(3)6-8-16-20(27-23(29)22(25)26)19-17(12-33-24(19)30)15(4)21(16)31-5/h6,13,22H,7-12H2,1-5H3,(H,27,29)
• InChIKey: SARQYSSDWZVEPM-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-methylbutyl 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 54295778) is 3-methylbutyl 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

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

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

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

The InChIKey is SARQYSSDWZVEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2NO6/c1-13(2)10-11-32-18(28)9-7-14(3)6-8-16-20(27-23(29)22(25)26)19-17(12-33-24(19)30)15(4)21(16)31-5/h6,13,22H,7-12H2,1-5H3,(H,27,29).

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

3-methylbutyl 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 467.51 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutyl 6-[4-[(2,2-difluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 54295778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).