(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C26H20INO5 — CID 94482968

About (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 94482968) has the molecular formula C26H20INO5 and a molecular weight of 553.35 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 94482968
• Molecular Formula: C26H20INO5
• Molecular Weight: 553.35 g/mol
• Exact Mass: 553.04
• IUPAC Name: (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)ccc1O
• InChI: InChI=1S/C26H20INO5/c1-33-22-15-17(8-14-20(22)29)24-23(21(30)13-7-16-5-3-2-4-6-16)25(31)26(32)28(24)19-11-9-18(27)10-12-19/h2-15,24,29,31H,1H3/b13-7+/t24-/m0/s1
• InChIKey: YLOTVTIMTLLIML-DEZWEULXSA-N
• XLogP: 5.19
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.35
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 94482968) is (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)ccc1O.

What is the InChIKey of (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The InChIKey is YLOTVTIMTLLIML-DEZWEULXSA-N. The full InChI is InChI=1S/C26H20INO5/c1-33-22-15-17(8-14-20(22)29)24-23(21(30)13-7-16-5-3-2-4-6-16)25(31)26(32)28(24)19-11-9-18(27)10-12-19/h2-15,24,29,31H,1H3/b13-7+/t24-/m0/s1.

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

(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 553.35 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 94482968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).