(4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C26H22ClNO5 — CID 108582646

About (4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108582646) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is (4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108582646
• Molecular Formula: C26H22ClNO5
• Molecular Weight: 463.92 g/mol
• Exact Mass: 463.12
• IUPAC Name: (4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC(C)Oc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(O)cc2)c1
• InChI: InChI=1S/C26H22ClNO5/c1-15(2)33-21-8-3-5-17(13-21)24(30)22-23(16-9-11-20(29)12-10-16)28(26(32)25(22)31)19-7-4-6-18(27)14-19/h3-15,23,29-30H,1-2H3/b24-22+
• InChIKey: RVSZQZUPDZCEMS-ZNTNEXAZSA-N
• XLogP: 5.46
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.92
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108582646) is (4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is CC(C)Oc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(O)cc2)c1.

What is the InChIKey of (4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is RVSZQZUPDZCEMS-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-15(2)33-21-8-3-5-17(13-21)24(30)22-23(16-9-11-20(29)12-10-16)28(26(32)25(22)31)19-7-4-6-18(27)14-19/h3-15,23,29-30H,1-2H3/b24-22+.

What are the key properties of (4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 463.92 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108582646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).