(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C29H26Cl3NO4 — CID 108718795

About (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108718795) has the molecular formula C29H26Cl3NO4 and a molecular weight of 558.89 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 108718795
• Molecular Formula: C29H26Cl3NO4
• Molecular Weight: 558.89 g/mol
• Exact Mass: 557.09
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccc(C(C)(C)C)cc2)cc1Cl
• InChI: InChI=1S/C29H26Cl3NO4/c1-15-6-11-19(14-20(15)30)33-24(16-7-9-18(10-8-16)29(2,3)4)23(26(35)28(33)36)25(34)17-12-21(31)27(37-5)22(32)13-17/h6-14,24,34H,1-5H3/b25-23+
• InChIKey: ZJFHRHXRWWFBCI-WJTDDFOZSA-N
• XLogP: 7.89
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.89
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108718795) is (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccc(C(C)(C)C)cc2)cc1Cl.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is ZJFHRHXRWWFBCI-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H26Cl3NO4/c1-15-6-11-19(14-20(15)30)33-24(16-7-9-18(10-8-16)29(2,3)4)23(26(35)28(33)36)25(34)17-12-21(31)27(37-5)22(32)13-17/h6-14,24,34H,1-5H3/b25-23+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 558.89 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108718795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).