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

C25H37BrClNO8 — CID 142409291

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

diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 142409291) has the molecular formula C25H37BrClNO8 and a molecular weight of 594.93 g/mol. Its IUPAC name is diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• PubChem CID: 142409291
• Molecular Formula: C25H37BrClNO8
• Molecular Weight: 594.93 g/mol
• Exact Mass: 593.14
• IUPAC Name: diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• SMILES: CCOC(=O)C(CCCc1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C25H37BrClNO8/c1-7-33-21(29)25(22(30)34-8-2,28-23(31)36-24(3,4)5)12-9-11-17-15-20(19(27)16-18(17)26)35-14-10-13-32-6/h15-16H,7-14H2,1-6H3,(H,28,31)
• InChIKey: ZHIVXNIBMZJPMJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.93
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
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'}, {'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]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The IUPAC name of diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 142409291) is diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

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

The canonical SMILES for diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(CCCc1cc(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]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The InChIKey is ZHIVXNIBMZJPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BrClNO8/c1-7-33-21(29)25(22(30)34-8-2,28-23(31)36-24(3,4)5)12-9-11-17-15-20(19(27)16-18(17)26)35-14-10-13-32-6/h15-16H,7-14H2,1-6H3,(H,28,31).

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

diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 594.93 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 142409291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).