diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C25H35BrClNO9 — CID 135290124

About diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 135290124) has the molecular formula C25H35BrClNO9 and a molecular weight of 608.91 g/mol. Its IUPAC name is diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• PubChem CID: 135290124
• Molecular Formula: C25H35BrClNO9
• Molecular Weight: 608.91 g/mol
• Exact Mass: 607.12
• IUPAC Name: diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• SMILES: CCOC(=O)C(CCC(=O)c1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C25H35BrClNO9/c1-7-34-21(30)25(22(31)35-8-2,28-23(32)37-24(3,4)5)11-10-19(29)16-14-20(18(27)15-17(16)26)36-13-9-12-33-6/h14-15H,7-13H2,1-6H3,(H,28,32)
• InChIKey: RVCYHCWGVBZBMC-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.91
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The IUPAC name of diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 135290124) is diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

What is the SMILES notation for diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The canonical SMILES for diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(CCC(=O)c1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The InChIKey is RVCYHCWGVBZBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrClNO9/c1-7-34-21(30)25(22(31)35-8-2,28-23(32)37-24(3,4)5)11-10-19(29)16-14-20(18(27)15-17(16)26)36-13-9-12-33-6/h14-15H,7-13H2,1-6H3,(H,28,32).

What are the key properties of diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 608.91 g/mol, XLogP of 4.87, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-oxopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 135290124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).