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

C28H31Cl2NO4 — CID 68515581

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

tert-butyl 4-[2-[3,5-dichloro-2-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 68515581) has the molecular formula C28H31Cl2NO4 and a molecular weight of 516.47 g/mol. Its IUPAC name is tert-butyl 4-[2-[3,5-dichloro-2-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3,5-dichloro-2-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 68515581
• Molecular Formula: C28H31Cl2NO4
• Molecular Weight: 516.47 g/mol
• Exact Mass: 515.16
• IUPAC Name: tert-butyl 4-[2-[3,5-dichloro-2-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: COc1cccc(CCCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)OC(C)(C)C)cc2)c1
• InChI: InChI=1S/C28H31Cl2NO4/c1-28(2,3)35-27(33)21-13-11-19(12-14-21)15-16-31-25(23(29)18-24(30)26(31)32)10-6-8-20-7-5-9-22(17-20)34-4/h5,7,9,11-14,17-18H,6,8,10,15-16H2,1-4H3
• InChIKey: JIAYKEWEOLWLLX-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 57.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	6.54
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-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 68515581) is tert-butyl 4-[2-[3,5-dichloro-2-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

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

The canonical SMILES for tert-butyl 4-[2-[3,5-dichloro-2-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate is COc1cccc(CCCc2c(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-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The InChIKey is JIAYKEWEOLWLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2NO4/c1-28(2,3)35-27(33)21-13-11-19(12-14-21)15-16-31-25(23(29)18-24(30)26(31)32)10-6-8-20-7-5-9-22(17-20)34-4/h5,7,9,11-14,17-18H,6,8,10,15-16H2,1-4H3.

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

tert-butyl 4-[2-[3,5-dichloro-2-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 516.47 g/mol, XLogP of 6.54, 9 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-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 68515581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).