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

C32H32Cl2N2O8 — CID 77250817

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

(2-chloro-3,4-dimethoxyphenyl) 6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 77250817) has the molecular formula C32H32Cl2N2O8 and a molecular weight of 643.52 g/mol. Its IUPAC name is (2-chloro-3,4-dimethoxyphenyl) 6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: (2-chloro-3,4-dimethoxyphenyl) 6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• PubChem CID: 77250817
• Molecular Formula: C32H32Cl2N2O8
• Molecular Weight: 643.52 g/mol
• Exact Mass: 642.15
• IUPAC Name: (2-chloro-3,4-dimethoxyphenyl) 6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• SMILES: COc1ccc(OC(=O)CCC(C)=CCc2c(NC(=O)Nc3ccccc3Cl)c3c(c(C)c2OC)COC3=O)c(Cl)c1OC
• InChI: InChI=1S/C32H32Cl2N2O8/c1-17(11-15-25(37)44-23-13-14-24(40-3)30(42-5)27(23)34)10-12-19-28(36-32(39)35-22-9-7-6-8-21(22)33)26-20(16-43-31(26)38)18(2)29(19)41-4/h6-10,13-14H,11-12,15-16H2,1-5H3,(H2,35,36,39)
• InChIKey: OWRNTCVERDALDF-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.52
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (2-chloro-3,4-dimethoxyphenyl) 6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The IUPAC name of (2-chloro-3,4-dimethoxyphenyl) 6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 77250817) is (2-chloro-3,4-dimethoxyphenyl) 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 (2-chloro-3,4-dimethoxyphenyl) 6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The canonical SMILES for (2-chloro-3,4-dimethoxyphenyl) 6-[4-[(2-chlorophenyl)carbamoylamino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1ccc(OC(=O)CCC(C)=CCc2c(NC(=O)Nc3ccccc3Cl)c3c(c(C)c2OC)COC3=O)c(Cl)c1OC.

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

The InChIKey is OWRNTCVERDALDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N2O8/c1-17(11-15-25(37)44-23-13-14-24(40-3)30(42-5)27(23)34)10-12-19-28(36-32(39)35-22-9-7-6-8-21(22)33)26-20(16-43-31(26)38)18(2)29(19)41-4/h6-10,13-14H,11-12,15-16H2,1-5H3,(H2,35,36,39).

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

(2-chloro-3,4-dimethoxyphenyl) 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 643.52 g/mol, XLogP of 7.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-3,4-dimethoxyphenyl) 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 77250817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).