methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate

C31H33ClF3NO7 — CID 159665385

About methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate

methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate (PubChem CID 159665385) has the molecular formula C31H33ClF3NO7 and a molecular weight of 624.05 g/mol. Its IUPAC name is methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate
• PubChem CID: 159665385
• Molecular Formula: C31H33ClF3NO7
• Molecular Weight: 624.05 g/mol
• Exact Mass: 623.19
• IUPAC Name: methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate
• SMILES: COC(=O)c1ccc(CC(=O)C(CCOC(C)(C)C)n2cc(OC)c(-c3cc(Cl)ccc3OCC(F)(F)F)cc2=O)cc1
• InChI: InChI=1S/C31H33ClF3NO7/c1-30(2,3)43-13-12-24(25(37)14-19-6-8-20(9-7-19)29(39)41-5)36-17-27(40-4)23(16-28(36)38)22-15-21(32)10-11-26(22)42-18-31(33,34)35/h6-11,15-17,24H,12-14,18H2,1-5H3
• InChIKey: MTIKGHPIBWHXRI-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 93.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.05
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate?

The IUPAC name of methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate (CID 159665385) is methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate.

What is the SMILES notation for methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate?

The canonical SMILES for methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate is COC(=O)c1ccc(CC(=O)C(CCOC(C)(C)C)n2cc(OC)c(-c3cc(Cl)ccc3OCC(F)(F)F)cc2=O)cc1.

What is the InChIKey of methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate?

The InChIKey is MTIKGHPIBWHXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3NO7/c1-30(2,3)43-13-12-24(25(37)14-19-6-8-20(9-7-19)29(39)41-5)36-17-27(40-4)23(16-28(36)38)22-15-21(32)10-11-26(22)42-18-31(33,34)35/h6-11,15-17,24H,12-14,18H2,1-5H3.

What are the key properties of methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate?

methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate has a molecular weight of 624.05 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate is sourced from PubChem (CID 159665385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).