methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate

C25H25Br2NO8 — CID 503157

About methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate (PubChem CID 503157) has the molecular formula C25H25Br2NO8 and a molecular weight of 627.28 g/mol. Its IUPAC name is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate
• PubChem CID: 503157
• Molecular Formula: C25H25Br2NO8
• Molecular Weight: 627.28 g/mol
• Exact Mass: 624.99
• IUPAC Name: methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate
• SMILES: COC(=O)c1cc(C(=CCCN2CCOC2=O)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
• InChI: InChI=1S/C25H25Br2NO8/c1-32-21-17(23(29)34-3)10-14(12-19(21)26)16(6-5-7-28-8-9-36-25(28)31)15-11-18(24(30)35-4)22(33-2)20(27)13-15/h6,10-13H,5,7-9H2,1-4H3
• InChIKey: FCJWSAGBKCNXIQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 100.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.28
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate?

The IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate (CID 503157) is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate.

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

The canonical SMILES for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate is COC(=O)c1cc(C(=CCCN2CCOC2=O)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)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate?

The InChIKey is FCJWSAGBKCNXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Br2NO8/c1-32-21-17(23(29)34-3)10-14(12-19(21)26)16(6-5-7-28-8-9-36-25(28)31)15-11-18(24(30)35-4)22(33-2)20(27)13-15/h6,10-13H,5,7-9H2,1-4H3.

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

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate has a molecular weight of 627.28 g/mol, XLogP of 5.08, 9 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)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 503157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).