(4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H28ClNO6 — CID 108716031

About (4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108716031) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is (4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108716031
• Molecular Formula: C29H28ClNO6
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.16
• IUPAC Name: (4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3C)C2c2ccc(O)c(OCC)c2)cc1
• InChI: InChI=1S/C29H28ClNO6/c1-4-14-37-21-11-7-18(8-12-21)27(33)25-26(19-9-13-23(32)24(15-19)36-5-2)31(29(35)28(25)34)22-16-20(30)10-6-17(22)3/h6-13,15-16,26,32-33H,4-5,14H2,1-3H3/b27-25+
• InChIKey: AFTQXNQXVADMOT-IMVLJIQESA-N
• XLogP: 6.17
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108716031) is (4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3C)C2c2ccc(O)c(OCC)c2)cc1.

What is the InChIKey of (4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is AFTQXNQXVADMOT-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-4-14-37-21-11-7-18(8-12-21)27(33)25-26(19-9-13-23(32)24(15-19)36-5-2)31(29(35)28(25)34)22-16-20(30)10-6-17(22)3/h6-13,15-16,26,32-33H,4-5,14H2,1-3H3/b27-25+.

What are the key properties of (4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 522.00 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108716031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).