5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C23H20F7NO6 — CID 163550987

About 5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 163550987) has the molecular formula C23H20F7NO6 and a molecular weight of 539.40 g/mol. Its IUPAC name is 5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

• Compound Name: 5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• PubChem CID: 163550987
• Molecular Formula: C23H20F7NO6
• Molecular Weight: 539.40 g/mol
• Exact Mass: 539.12
• IUPAC Name: 5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• SMILES: Cc1cc(F)c(F)c(OC(=O)C(CCC(=O)Oc2c(F)c(F)cc(F)c2F)NC(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C23H20F7NO6/c1-9-7-10(24)16(28)19(15(9)27)36-21(33)13(31-22(34)37-23(2,3)4)5-6-14(32)35-20-17(29)11(25)8-12(26)18(20)30/h7-8,13H,5-6H2,1-4H3,(H,31,34)
• InChIKey: FJBFPSJDEUCXOU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.40
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The IUPAC name of 5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 163550987) is 5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

What is the SMILES notation for 5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The canonical SMILES for 5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is Cc1cc(F)c(F)c(OC(=O)C(CCC(=O)Oc2c(F)c(F)cc(F)c2F)NC(=O)OC(C)(C)C)c1F.

What is the InChIKey of 5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The InChIKey is FJBFPSJDEUCXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7NO6/c1-9-7-10(24)16(28)19(15(9)27)36-21(33)13(31-22(34)37-23(2,3)4)5-6-14(32)35-20-17(29)11(25)8-12(26)18(20)30/h7-8,13H,5-6H2,1-4H3,(H,31,34).

What are the key properties of 5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 539.40 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(2,3,5,6-tetrafluorophenyl) 1-O-(2,3,6-trifluoro-5-methylphenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 163550987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).