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

C28H32Cl2N2O3 — CID 58216309

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

tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-(dimethylamino)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 58216309) has the molecular formula C28H32Cl2N2O3 and a molecular weight of 515.48 g/mol. Its IUPAC name is tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-(dimethylamino)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-(dimethylamino)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 58216309
• Molecular Formula: C28H32Cl2N2O3
• Molecular Weight: 515.48 g/mol
• Exact Mass: 514.18
• IUPAC Name: tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-(dimethylamino)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: CN(C)c1cccc(CCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)OC(C)(C)C)cc2)c1
• InChI: InChI=1S/C28H32Cl2N2O3/c1-28(2,3)35-27(34)21-12-9-19(10-13-21)15-16-32-25(23(29)18-24(30)26(32)33)14-11-20-7-6-8-22(17-20)31(4)5/h6-10,12-13,17-18H,11,14-16H2,1-5H3
• InChIKey: MVIMPDHODZSWRN-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	6.20
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-(dimethylamino)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-(dimethylamino)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 58216309) is tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-(dimethylamino)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

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

The canonical SMILES for tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-(dimethylamino)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate is CN(C)c1cccc(CCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)OC(C)(C)C)cc2)c1.

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

The InChIKey is MVIMPDHODZSWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O3/c1-28(2,3)35-27(34)21-12-9-19(10-13-21)15-16-32-25(23(29)18-24(30)26(32)33)14-11-20-7-6-8-22(17-20)31(4)5/h6-10,12-13,17-18H,11,14-16H2,1-5H3.

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

tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-(dimethylamino)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 515.48 g/mol, XLogP of 6.20, 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-(dimethylamino)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 58216309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).