(2R)-4-hydroxy-1-(4-methylphenyl)-2-(2-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C26H20N2O5 — CID 40907805

About (2R)-4-hydroxy-1-(4-methylphenyl)-2-(2-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

(2R)-4-hydroxy-1-(4-methylphenyl)-2-(2-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 40907805) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is (2R)-4-hydroxy-1-(4-methylphenyl)-2-(2-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2R)-4-hydroxy-1-(4-methylphenyl)-2-(2-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 40907805
• Molecular Formula: C26H20N2O5
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.14
• IUPAC Name: (2R)-4-hydroxy-1-(4-methylphenyl)-2-(2-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: Cc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C26H20N2O5/c1-17-11-14-19(15-12-17)27-24(20-9-5-6-10-21(20)28(32)33)23(25(30)26(27)31)22(29)16-13-18-7-3-2-4-8-18/h2-16,24,30H,1H3/b16-13+/t24-/m1/s1
• InChIKey: PRLQUNVZZGGPIB-KROBSHITSA-N
• XLogP: 5.09
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-4-hydroxy-1-(4-methylphenyl)-2-(2-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 40907805) is (2R)-4-hydroxy-1-(4-methylphenyl)-2-(2-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for (2R)-4-hydroxy-1-(4-methylphenyl)-2-(2-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is Cc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1.

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

The InChIKey is PRLQUNVZZGGPIB-KROBSHITSA-N. The full InChI is InChI=1S/C26H20N2O5/c1-17-11-14-19(15-12-17)27-24(20-9-5-6-10-21(20)28(32)33)23(25(30)26(27)31)22(29)16-13-18-7-3-2-4-8-18/h2-16,24,30H,1H3/b16-13+/t24-/m1/s1.

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

(2R)-4-hydroxy-1-(4-methylphenyl)-2-(2-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 440.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-hydroxy-1-(4-methylphenyl)-2-(2-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 40907805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).