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

C27H30Br2O8 — CID 503128

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

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-2-methoxybenzoate (PubChem CID 503128) 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-propan-2-yloxyhex-1-enyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-2-methoxybenzoate
• PubChem CID: 503128
• 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-propan-2-yloxyhex-1-enyl]-2-methoxybenzoate
• SMILES: COC(=O)c1cc(C(=CCCCC(=O)OC(C)C)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
• InChI: InChI=1S/C27H30Br2O8/c1-15(2)37-23(30)10-8-7-9-18(16-11-19(26(31)35-5)24(33-3)21(28)13-16)17-12-20(27(32)36-6)25(34-4)22(29)14-17/h9,11-15H,7-8,10H2,1-6H3
• InChIKey: RZBIETXDVPBASJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• 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-propan-2-yloxyhex-1-enyl]-2-methoxybenzoate?

The IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-2-methoxybenzoate (CID 503128) is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-2-methoxybenzoate.

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

The canonical SMILES for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-2-methoxybenzoate is COC(=O)c1cc(C(=CCCCC(=O)OC(C)C)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC.

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

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

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

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-2-methoxybenzoate has a molecular weight of 642.34 g/mol, XLogP of 6.36, 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-oxo-6-propan-2-yloxyhex-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 503128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).