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

C27H27Cl2NO4 — CID 59405994

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

methyl 4-[2-[3,5-dichloro-4-cyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 59405994) has the molecular formula C27H27Cl2NO4 and a molecular weight of 500.42 g/mol. Its IUPAC name is methyl 4-[2-[3,5-dichloro-4-cyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[3,5-dichloro-4-cyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 59405994
• Molecular Formula: C27H27Cl2NO4
• Molecular Weight: 500.42 g/mol
• Exact Mass: 499.13
• IUPAC Name: methyl 4-[2-[3,5-dichloro-4-cyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: CCc1cccc(OCc2c(Cl)c(C3CC3)c(Cl)c(=O)n2CCc2ccc(C(=O)OC)cc2)c1
• InChI: InChI=1S/C27H27Cl2NO4/c1-3-17-5-4-6-21(15-17)34-16-22-24(28)23(19-11-12-19)25(29)26(31)30(22)14-13-18-7-9-20(10-8-18)27(32)33-2/h4-10,15,19H,3,11-14,16H2,1-2H3
• InChIKey: MGGDIGOSGDGJHF-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 57.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-[3,5-dichloro-4-cyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 59405994) is methyl 4-[2-[3,5-dichloro-4-cyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

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

The canonical SMILES for methyl 4-[2-[3,5-dichloro-4-cyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is CCc1cccc(OCc2c(Cl)c(C3CC3)c(Cl)c(=O)n2CCc2ccc(C(=O)OC)cc2)c1.

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

The InChIKey is MGGDIGOSGDGJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2NO4/c1-3-17-5-4-6-21(15-17)34-16-22-24(28)23(19-11-12-19)25(29)26(31)30(22)14-13-18-7-9-20(10-8-18)27(32)33-2/h4-10,15,19H,3,11-14,16H2,1-2H3.

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

methyl 4-[2-[3,5-dichloro-4-cyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 500.42 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[3,5-dichloro-4-cyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 59405994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).