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

C38H37ClN2O8 — CID 67046793

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

(2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 67046793) has the molecular formula C38H37ClN2O8 and a molecular weight of 685.17 g/mol. Its IUPAC name is (2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: (2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• PubChem CID: 67046793
• Molecular Formula: C38H37ClN2O8
• Molecular Weight: 685.17 g/mol
• Exact Mass: 684.22
• IUPAC Name: (2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• SMILES: COc1ccc(OC(=O)CC/C(C)=C/Cc2c(NC(=O)N(c3ccccc3)c3ccccc3)c3c(c(C)c2OC)COC3=O)c(Cl)c1OC
• InChI: InChI=1S/C38H37ClN2O8/c1-23(17-21-31(42)49-29-19-20-30(45-3)36(47-5)33(29)39)16-18-27-34(32-28(22-48-37(32)43)24(2)35(27)46-4)40-38(44)41(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-16,19-20H,17-18,21-22H2,1-5H3,(H,40,44)/b23-16+
• InChIKey: TYDGCSSIINRSHB-XQNSMLJCSA-N
• XLogP: 8.59
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.17
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
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) (E)-6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The IUPAC name of (2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 67046793) is (2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(diphenylcarbamoylamino)-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) (E)-6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The canonical SMILES for (2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1ccc(OC(=O)CC/C(C)=C/Cc2c(NC(=O)N(c3ccccc3)c3ccccc3)c3c(c(C)c2OC)COC3=O)c(Cl)c1OC.

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

The InChIKey is TYDGCSSIINRSHB-XQNSMLJCSA-N. The full InChI is InChI=1S/C38H37ClN2O8/c1-23(17-21-31(42)49-29-19-20-30(45-3)36(47-5)33(29)39)16-18-27-34(32-28(22-48-37(32)43)24(2)35(27)46-4)40-38(44)41(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-16,19-20H,17-18,21-22H2,1-5H3,(H,40,44)/b23-16+.

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

(2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 685.17 g/mol, XLogP of 8.59, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 67046793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).