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

C27H30Br2O8 — CID 503125

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

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate (PubChem CID 503125) has the molecular formula C27H30Br2O8 and a molecular weight of 642.34 g/mol. Its IUPAC name is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate
• PubChem CID: 503125
• Molecular Formula: C27H30Br2O8
• Molecular Weight: 642.34 g/mol
• Exact Mass: 640.03
• IUPAC Name: methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate
• SMILES: CCCOC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
• InChI: InChI=1S/C27H30Br2O8/c1-6-11-37-23(30)10-8-7-9-18(16-12-19(26(31)35-4)24(33-2)21(28)14-16)17-13-20(27(32)36-5)25(34-3)22(29)15-17/h9,12-15H,6-8,10-11H2,1-5H3
• InChIKey: PARRWQGFDQJPIJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.34
LogP ≤ 5	6.36
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-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate?

The IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate (CID 503125) is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate.

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

The canonical SMILES for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate is CCCOC(=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-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate?

The InChIKey is PARRWQGFDQJPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Br2O8/c1-6-11-37-23(30)10-8-7-9-18(16-12-19(26(31)35-4)24(33-2)21(28)14-16)17-13-20(27(32)36-5)25(34-3)22(29)15-17/h9,12-15H,6-8,10-11H2,1-5H3.

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

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate has a molecular weight of 642.34 g/mol, XLogP of 6.36, 12 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-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 503125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).