methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate

C26H28Br2O8 — CID 503122

About methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate (PubChem CID 503122) has the molecular formula C26H28Br2O8 and a molecular weight of 628.31 g/mol. Its IUPAC name is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate
• PubChem CID: 503122
• Molecular Formula: C26H28Br2O8
• Molecular Weight: 628.31 g/mol
• Exact Mass: 626.02
• IUPAC Name: methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate
• SMILES: CCOC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
• InChI: InChI=1S/C26H28Br2O8/c1-6-36-22(29)10-8-7-9-17(15-11-18(25(30)34-4)23(32-2)20(27)13-15)16-12-19(26(31)35-5)24(33-3)21(28)14-16/h9,11-14H,6-8,10H2,1-5H3
• InChIKey: JPJAAFZPKLIBBL-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.31
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate?

The IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate (CID 503122) is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate.

What is the SMILES notation for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate?

The canonical SMILES for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate is CCOC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1.

What is the InChIKey of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate?

The InChIKey is JPJAAFZPKLIBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Br2O8/c1-6-36-22(29)10-8-7-9-17(15-11-18(25(30)34-4)23(32-2)20(27)13-15)16-12-19(26(31)35-5)24(33-3)21(28)14-16/h9,11-14H,6-8,10H2,1-5H3.

What are the key properties of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate?

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate has a molecular weight of 628.31 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 503122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).