tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C28H28Cl2F3NO4 — CID 58216287

About tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate

tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 58216287) has the molecular formula C28H28Cl2F3NO4 and a molecular weight of 570.44 g/mol. Its IUPAC name is tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 58216287
• Molecular Formula: C28H28Cl2F3NO4
• Molecular Weight: 570.44 g/mol
• Exact Mass: 569.13
• IUPAC Name: tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: COc1cc(CCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)OC(C)(C)C)cc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H28Cl2F3NO4/c1-27(2,3)38-26(36)19-8-5-17(6-9-19)11-12-34-24(22(29)16-23(30)25(34)35)10-7-18-13-20(28(31,32)33)15-21(14-18)37-4/h5-6,8-9,13-16H,7,10-12H2,1-4H3
• InChIKey: BDITZFLJNJMUHL-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 57.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.44
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 58216287) is tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate is COc1cc(CCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)OC(C)(C)C)cc2)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The InChIKey is BDITZFLJNJMUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F3NO4/c1-27(2,3)38-26(36)19-8-5-17(6-9-19)11-12-34-24(22(29)16-23(30)25(34)35)10-7-18-13-20(28(31,32)33)15-21(14-18)37-4/h5-6,8-9,13-16H,7,10-12H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 570.44 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 58216287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).