3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C29H35ClN2O6 — CID 67046748

About 3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 67046748) has the molecular formula C29H35ClN2O6 and a molecular weight of 543.06 g/mol. Its IUPAC name is 3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: 3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• PubChem CID: 67046748
• Molecular Formula: C29H35ClN2O6
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.22
• IUPAC Name: 3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• SMILES: COc1c(C)c2c(c(NC(=O)Nc3ccccc3Cl)c1C/C=C(\C)CCC(=O)OCCC(C)C)C(=O)OC2
• InChI: InChI=1S/C29H35ClN2O6/c1-17(2)14-15-37-24(33)13-11-18(3)10-12-20-26(32-29(35)31-23-9-7-6-8-22(23)30)25-21(16-38-28(25)34)19(4)27(20)36-5/h6-10,17H,11-16H2,1-5H3,(H2,31,32,35)/b18-10+
• InChIKey: DGBDSWIDBBVALQ-VCHYOVAHSA-N
• XLogP: 6.83
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
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 (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The IUPAC name of 3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 67046748) is 3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

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

The canonical SMILES for 3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1c(C)c2c(c(NC(=O)Nc3ccccc3Cl)c1C/C=C(\C)CCC(=O)OCCC(C)C)C(=O)OC2.

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

The InChIKey is DGBDSWIDBBVALQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C29H35ClN2O6/c1-17(2)14-15-37-24(33)13-11-18(3)10-12-20-26(32-29(35)31-23-9-7-6-8-22(23)30)25-21(16-38-28(25)34)19(4)27(20)36-5/h6-10,17H,11-16H2,1-5H3,(H2,31,32,35)/b18-10+.

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

3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 543.06 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutyl (E)-6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 67046748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).