6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one

C28H30N2O3 — CID 58452892

About 6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one

6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one (PubChem CID 58452892) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one
• PubChem CID: 58452892
• Molecular Formula: C28H30N2O3
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.23
• IUPAC Name: 6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one
• SMILES: Cc1ccc(Oc2ccc(/C(=C/[C@H]3CCC(=O)N3)c3ccc(C(C)(C)C)cc3)[nH]c2=O)cc1
• InChI: InChI=1S/C28H30N2O3/c1-18-5-12-22(13-6-18)33-25-15-14-24(30-27(25)32)23(17-21-11-16-26(31)29-21)19-7-9-20(10-8-19)28(2,3)4/h5-10,12-15,17,21H,11,16H2,1-4H3,(H,29,31)(H,30,32)/b23-17+/t21-/m1/s1
• InChIKey: AOFNKBWGFYATAJ-RZMOPNSYSA-N
• XLogP: 5.48
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one?

The IUPAC name of 6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one (CID 58452892) is 6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one.

What is the SMILES notation for 6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one?

The canonical SMILES for 6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one is Cc1ccc(Oc2ccc(/C(=C/[C@H]3CCC(=O)N3)c3ccc(C(C)(C)C)cc3)[nH]c2=O)cc1.

What is the InChIKey of 6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one?

The InChIKey is AOFNKBWGFYATAJ-RZMOPNSYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-18-5-12-22(13-6-18)33-25-15-14-24(30-27(25)32)23(17-21-11-16-26(31)29-21)19-7-9-20(10-8-19)28(2,3)4/h5-10,12-15,17,21H,11,16H2,1-4H3,(H,29,31)(H,30,32)/b23-17+/t21-/m1/s1.

What are the key properties of 6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one?

6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one has a molecular weight of 442.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-(4-methylphenoxy)-1H-pyridin-2-one is sourced from PubChem (CID 58452892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).