tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate

C30H31ClN2O5 — CID 147885399

About tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate

tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate (PubChem CID 147885399) has the molecular formula C30H31ClN2O5 and a molecular weight of 535.04 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate
• PubChem CID: 147885399
• Molecular Formula: C30H31ClN2O5
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.19
• IUPAC Name: tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate
• SMILES: COc1cn(C(C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)C(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
• InChI: InChI=1S/C30H31ClN2O5/c1-18(2)28(25(34)13-19-7-9-20(10-8-19)29(36)38-30(3,4)5)33-17-26(37-6)24(15-27(33)35)23-14-22(31)12-11-21(23)16-32/h7-12,14-15,17-18,28H,13H2,1-6H3
• InChIKey: IBFSRJUDWJHBQK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 98.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate?

The IUPAC name of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate (CID 147885399) is tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate.

What is the SMILES notation for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate?

The canonical SMILES for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate is COc1cn(C(C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)C(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N.

What is the InChIKey of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate?

The InChIKey is IBFSRJUDWJHBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O5/c1-18(2)28(25(34)13-19-7-9-20(10-8-19)29(36)38-30(3,4)5)33-17-26(37-6)24(15-27(33)35)23-14-22(31)12-11-21(23)16-32/h7-12,14-15,17-18,28H,13H2,1-6H3.

What are the key properties of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate?

tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate has a molecular weight of 535.04 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate is sourced from PubChem (CID 147885399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).