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

C25H37BrClNO8 — CID 142409291

IUPACdiethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(CCCc1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=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)
InChIKeyZHIVXNIBMZJPMJ-UHFFFAOYSA-N
MW594.93 g/mol
LogP5.23
Rot. Bonds14

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 Namediethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
PubChem CID142409291
Molecular FormulaC25H37BrClNO8
Molecular Weight594.93 g/mol
Exact Mass593.14
IUPAC Namediethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(CCCc1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=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)
InChIKeyZHIVXNIBMZJPMJ-UHFFFAOYSA-N
XLogP5.23
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.93
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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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).