1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate

C27H35NO10 — CID 54003499

About 1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate

1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate (PubChem CID 54003499) has the molecular formula C27H35NO10 and a molecular weight of 533.57 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate.

Molecular Properties

• Compound Name: 1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate
• PubChem CID: 54003499
• Molecular Formula: C27H35NO10
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.23
• IUPAC Name: 1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate
• SMILES: CCOC(=O)C(=O)Oc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2
• InChI: InChI=1S/C27H35NO10/c1-5-35-26(31)27(32)38-24-19(23(33-4)18(3)20-16-37-25(30)22(20)24)8-6-17(2)7-9-21(29)36-15-12-28-10-13-34-14-11-28/h6H,5,7-16H2,1-4H3
• InChIKey: KNGJRHLGCWQWMB-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 126.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate?

The IUPAC name of 1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate (CID 54003499) is 1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate.

What is the SMILES notation for 1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate?

The canonical SMILES for 1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate is CCOC(=O)C(=O)Oc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2.

What is the InChIKey of 1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate?

The InChIKey is KNGJRHLGCWQWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO10/c1-5-35-26(31)27(32)38-24-19(23(33-4)18(3)20-16-37-25(30)22(20)24)8-6-17(2)7-9-21(29)36-15-12-28-10-13-34-14-11-28/h6H,5,7-16H2,1-4H3.

What are the key properties of 1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate?

1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate has a molecular weight of 533.57 g/mol, XLogP of 2.29, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate is sourced from PubChem (CID 54003499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).