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

C32H57BrClNO9S — CID 142409290

IUPACdiethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate;ethane;hydroxysulfanylmethane;2-methylpropane
SMILESCC.CC(C)C.CCOC(=O)C(CCCc1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC.CSO
InChIInChI=1S/C25H37BrClNO8.C4H10.C2H6.CH4OS/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;1-4(2)3;1-2;1-3-2/h15-16H,7-14H2,1-6H3,(H,28,31);4H,1-3H3;1-2H3;2H,1H3
InChIKeyJAYXHZZYQBUBQO-UHFFFAOYSA-N
MW747.23 g/mol
LogP8.74
Rot. Bonds14

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

diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate;ethane;hydroxysulfanylmethane;2-methylpropane (PubChem CID 142409290) has the molecular formula C32H57BrClNO9S and a molecular weight of 747.23 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;ethane;hydroxysulfanylmethane;2-methylpropane.

Molecular Properties

Compound Namediethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate;ethane;hydroxysulfanylmethane;2-methylpropane
PubChem CID142409290
Molecular FormulaC32H57BrClNO9S
Molecular Weight747.23 g/mol
Exact Mass745.26
IUPAC Namediethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate;ethane;hydroxysulfanylmethane;2-methylpropane
SMILESCC.CC(C)C.CCOC(=O)C(CCCc1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC.CSO
InChIInChI=1S/C25H37BrClNO8.C4H10.C2H6.CH4OS/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;1-4(2)3;1-2;1-3-2/h15-16H,7-14H2,1-6H3,(H,28,31);4H,1-3H3;1-2H3;2H,1H3
InChIKeyJAYXHZZYQBUBQO-UHFFFAOYSA-N
XLogP8.74
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.23
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'sulfur_oxygen_single_bond', '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;ethane;hydroxysulfanylmethane;2-methylpropane?
The IUPAC name of diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate;ethane;hydroxysulfanylmethane;2-methylpropane (CID 142409290) is diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate;ethane;hydroxysulfanylmethane;2-methylpropane.
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;ethane;hydroxysulfanylmethane;2-methylpropane?
The canonical SMILES for diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate;ethane;hydroxysulfanylmethane;2-methylpropane is CC.CC(C)C.CCOC(=O)C(CCCc1cc(OCCCOC)c(Cl)cc1Br)(NC(=O)OC(C)(C)C)C(=O)OCC.CSO.
What is the InChIKey of diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate;ethane;hydroxysulfanylmethane;2-methylpropane?
The InChIKey is JAYXHZZYQBUBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BrClNO8.C4H10.C2H6.CH4OS/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;1-4(2)3;1-2;1-3-2/h15-16H,7-14H2,1-6H3,(H,28,31);4H,1-3H3;1-2H3;2H,1H3.
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;ethane;hydroxysulfanylmethane;2-methylpropane?
diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate;ethane;hydroxysulfanylmethane;2-methylpropane has a molecular weight of 747.23 g/mol, XLogP of 8.74, 14 rotatable bonds, 2 hydrogen bond donors, and 10 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;ethane;hydroxysulfanylmethane;2-methylpropane is sourced from PubChem (CID 142409290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).