(2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C28H26N2O4 — CID 27305443

About (2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

(2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 27305443) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is (2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 27305443
• Molecular Formula: C28H26N2O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.19
• IUPAC Name: (2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• SMILES: CCCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C28H26N2O4/c1-2-17-34-23-13-11-22(12-14-23)26-25(24(31)15-10-20-7-4-3-5-8-20)27(32)28(33)30(26)19-21-9-6-16-29-18-21/h3-16,18,26,32H,2,17,19H2,1H3/b15-10+/t26-/m1/s1
• InChIKey: TYSKHVSZKOFERD-MPUSPQBPSA-N
• XLogP: 5.05
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of (2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 27305443) is (2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

What is the SMILES notation for (2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The canonical SMILES for (2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is CCCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1.

What is the InChIKey of (2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The InChIKey is TYSKHVSZKOFERD-MPUSPQBPSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-2-17-34-23-13-11-22(12-14-23)26-25(24(31)15-10-20-7-4-3-5-8-20)27(32)28(33)30(26)19-21-9-6-16-29-18-21/h3-16,18,26,32H,2,17,19H2,1H3/b15-10+/t26-/m1/s1.

What are the key properties of (2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

(2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 454.53 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 27305443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).