diethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C30H33F6NO7 — CID 23400745

IUPACdiethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(CC/C=C/c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C30H33F6NO7/c1-6-41-24(38)28(25(39)42-7-2,37-26(40)44-27(3,4)5)15-9-8-10-19-11-13-22(14-12-19)43-23-17-20(29(31,32)33)16-21(18-23)30(34,35)36/h8,10-14,16-18H,6-7,9,15H2,1-5H3,(H,37,40)/b10-8+
InChIKeyUVOKSETZJLZYLC-CSKARUKUSA-N
MW633.58 g/mol
LogP7.70
Rot. Bonds11

About diethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 23400745) has the molecular formula C30H33F6NO7 and a molecular weight of 633.58 g/mol. Its IUPAC name is diethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
PubChem CID23400745
Molecular FormulaC30H33F6NO7
Molecular Weight633.58 g/mol
Exact Mass633.22
IUPAC Namediethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(CC/C=C/c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C30H33F6NO7/c1-6-41-24(38)28(25(39)42-7-2,37-26(40)44-27(3,4)5)15-9-8-10-19-11-13-22(14-12-19)43-23-17-20(29(31,32)33)16-21(18-23)30(34,35)36/h8,10-14,16-18H,6-7,9,15H2,1-5H3,(H,37,40)/b10-8+
InChIKeyUVOKSETZJLZYLC-CSKARUKUSA-N
XLogP7.70
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The IUPAC name of diethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 23400745) is diethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The canonical SMILES for diethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(CC/C=C/c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The InChIKey is UVOKSETZJLZYLC-CSKARUKUSA-N. The full InChI is InChI=1S/C30H33F6NO7/c1-6-41-24(38)28(25(39)42-7-2,37-26(40)44-27(3,4)5)15-9-8-10-19-11-13-22(14-12-19)43-23-17-20(29(31,32)33)16-21(18-23)30(34,35)36/h8,10-14,16-18H,6-7,9,15H2,1-5H3,(H,37,40)/b10-8+.
What are the key properties of diethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
diethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 633.58 g/mol, XLogP of 7.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]but-3-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 23400745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).