methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C26H25Cl2NO5 — CID 59406094

About methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 59406094) has the molecular formula C26H25Cl2NO5 and a molecular weight of 502.39 g/mol. Its IUPAC name is methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 59406094
• Molecular Formula: C26H25Cl2NO5
• Molecular Weight: 502.39 g/mol
• Exact Mass: 501.11
• IUPAC Name: methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: COC(=O)c1ccc(CCn2c(COc3cccc(OC4CCC4)c3)c(Cl)cc(Cl)c2=O)cc1
• InChI: InChI=1S/C26H25Cl2NO5/c1-32-26(31)18-10-8-17(9-11-18)12-13-29-24(22(27)15-23(28)25(29)30)16-33-20-6-3-7-21(14-20)34-19-4-2-5-19/h3,6-11,14-15,19H,2,4-5,12-13,16H2,1H3
• InChIKey: LPGUBVZKDFUHHI-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 66.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The IUPAC name of methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 59406094) is methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

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

The canonical SMILES for methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is COC(=O)c1ccc(CCn2c(COc3cccc(OC4CCC4)c3)c(Cl)cc(Cl)c2=O)cc1.

What is the InChIKey of methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The InChIKey is LPGUBVZKDFUHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO5/c1-32-26(31)18-10-8-17(9-11-18)12-13-29-24(22(27)15-23(28)25(29)30)16-33-20-6-3-7-21(14-20)34-19-4-2-5-19/h3,6-11,14-15,19H,2,4-5,12-13,16H2,1H3.

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

methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 502.39 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[3,5-dichloro-2-[(3-cyclobutyloxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 59406094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).