ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate

C31H33ClN2O6 — CID 147234491

About ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate

ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate (PubChem CID 147234491) has the molecular formula C31H33ClN2O6 and a molecular weight of 565.07 g/mol. Its IUPAC name is ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate
• PubChem CID: 147234491
• Molecular Formula: C31H33ClN2O6
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.20
• IUPAC Name: ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate
• SMILES: CCOC(=O)c1ccc(CC(=O)C(CCOC(C)(C)C)n2cc(OC)c(-c3cc(Cl)ccc3C#N)cc2=O)cc1
• InChI: InChI=1S/C31H33ClN2O6/c1-6-39-30(37)21-9-7-20(8-10-21)15-27(35)26(13-14-40-31(2,3)4)34-19-28(38-5)25(17-29(34)36)24-16-23(32)12-11-22(24)18-33/h7-12,16-17,19,26H,6,13-15H2,1-5H3
• InChIKey: CJNXRMNFLYUASN-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 107.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate (CID 147234491) is ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate.

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

The canonical SMILES for ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate is CCOC(=O)c1ccc(CC(=O)C(CCOC(C)(C)C)n2cc(OC)c(-c3cc(Cl)ccc3C#N)cc2=O)cc1.

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

The InChIKey is CJNXRMNFLYUASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O6/c1-6-39-30(37)21-9-7-20(8-10-21)15-27(35)26(13-14-40-31(2,3)4)34-19-28(38-5)25(17-29(34)36)24-16-23(32)12-11-22(24)18-33/h7-12,16-17,19,26H,6,13-15H2,1-5H3.

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

ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate has a molecular weight of 565.07 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate is sourced from PubChem (CID 147234491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).