ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate

C30H33ClF2N2O6 — CID 163989819

About ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate

ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate (PubChem CID 163989819) has the molecular formula C30H33ClF2N2O6 and a molecular weight of 591.05 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
• PubChem CID: 163989819
• Molecular Formula: C30H33ClF2N2O6
• Molecular Weight: 591.05 g/mol
• Exact Mass: 590.20
• IUPAC Name: ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C(CCOC(C)(C)C)n2cc(C)c(-c3cc(Cl)ccc3OC(F)F)cc2=O)cc1
• InChI: InChI=1S/C30H33ClF2N2O6/c1-6-39-28(38)19-7-10-21(11-8-19)34-27(37)24(13-14-40-30(3,4)5)35-17-18(2)22(16-26(35)36)23-15-20(31)9-12-25(23)41-29(32)33/h7-12,15-17,24,29H,6,13-14H2,1-5H3,(H,34,37)
• InChIKey: TZPPDQYODXIMAQ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.05
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate (CID 163989819) is ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(CCOC(C)(C)C)n2cc(C)c(-c3cc(Cl)ccc3OC(F)F)cc2=O)cc1.

What is the InChIKey of ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate?

The InChIKey is TZPPDQYODXIMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N2O6/c1-6-39-28(38)19-7-10-21(11-8-19)34-27(37)24(13-14-40-30(3,4)5)35-17-18(2)22(16-26(35)36)23-15-20(31)9-12-25(23)41-29(32)33/h7-12,15-17,24,29H,6,13-14H2,1-5H3,(H,34,37).

What are the key properties of ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate?

ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate has a molecular weight of 591.05 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate is sourced from PubChem (CID 163989819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).