diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C29H33F6NO7S — CID 59383839

About diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 59383839) has the molecular formula C29H33F6NO7S and a molecular weight of 653.64 g/mol. Its IUPAC name is diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• PubChem CID: 59383839
• Molecular Formula: C29H33F6NO7S
• Molecular Weight: 653.64 g/mol
• Exact Mass: 653.19
• IUPAC Name: diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• SMILES: CCOC(=O)C(CCCc1ccc(S(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C29H33F6NO7S/c1-6-41-23(37)27(24(38)42-7-2,36-25(39)43-26(3,4)5)14-8-9-18-10-12-21(13-11-18)44(40)22-16-19(28(30,31)32)15-20(17-22)29(33,34)35/h10-13,15-17H,6-9,14H2,1-5H3,(H,36,39)
• InChIKey: SPGHAJXTLGJOJO-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.64
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The IUPAC name of diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 59383839) is diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

What is the SMILES notation for diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The canonical SMILES for diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(CCCc1ccc(S(=O)c2cc(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-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The InChIKey is SPGHAJXTLGJOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6NO7S/c1-6-41-23(37)27(24(38)42-7-2,36-25(39)43-26(3,4)5)14-8-9-18-10-12-21(13-11-18)44(40)22-16-19(28(30,31)32)15-20(17-22)29(33,34)35/h10-13,15-17H,6-9,14H2,1-5H3,(H,36,39).

What are the key properties of diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 653.64 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfinylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 59383839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).