methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C24H23BrClNO4 — CID 59405885

About methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 59405885) has the molecular formula C24H23BrClNO4 and a molecular weight of 504.81 g/mol. Its IUPAC name is methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 59405885
• Molecular Formula: C24H23BrClNO4
• Molecular Weight: 504.81 g/mol
• Exact Mass: 503.05
• IUPAC Name: methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: CCc1cccc(OCc2c(Cl)cc(Br)c(=O)n2CCc2ccc(C(=O)OC)cc2)c1
• InChI: InChI=1S/C24H23BrClNO4/c1-3-16-5-4-6-19(13-16)31-15-22-21(26)14-20(25)23(28)27(22)12-11-17-7-9-18(10-8-17)24(29)30-2/h4-10,13-14H,3,11-12,15H2,1-2H3
• InChIKey: QWGRDZWGLGBZBG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 57.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.81
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The IUPAC name of methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 59405885) is methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

What is the SMILES notation for methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The canonical SMILES for methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is CCc1cccc(OCc2c(Cl)cc(Br)c(=O)n2CCc2ccc(C(=O)OC)cc2)c1.

What is the InChIKey of methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The InChIKey is QWGRDZWGLGBZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClNO4/c1-3-16-5-4-6-19(13-16)31-15-22-21(26)14-20(25)23(28)27(22)12-11-17-7-9-18(10-8-17)24(29)30-2/h4-10,13-14H,3,11-12,15H2,1-2H3.

What are the key properties of methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 504.81 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 59405885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).