(4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

C30H30ClNO5 — CID 108676860

About (4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108676860) has the molecular formula C30H30ClNO5 and a molecular weight of 520.03 g/mol. Its IUPAC name is (4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108676860
• Molecular Formula: C30H30ClNO5
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.18
• IUPAC Name: (4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccc(O)c(Cl)c2)cc1C(C)C
• InChI: InChI=1S/C30H30ClNO5/c1-15(2)21-14-22(18(5)12-25(21)37-6)28(34)26-27(19-8-10-24(33)23(31)13-19)32(30(36)29(26)35)20-9-7-16(3)17(4)11-20/h7-15,27,33-34H,1-6H3/b28-26+
• InChIKey: WFCIGKXDCSNDRT-BYCLXTJYSA-N
• XLogP: 6.73
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	6.73
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)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108676860) is (4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccc(O)c(Cl)c2)cc1C(C)C.

What is the InChIKey of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is WFCIGKXDCSNDRT-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H30ClNO5/c1-15(2)21-14-22(18(5)12-25(21)37-6)28(34)26-27(19-8-10-24(33)23(31)13-19)32(30(36)29(26)35)20-9-7-16(3)17(4)11-20/h7-15,27,33-34H,1-6H3/b28-26+.

What are the key properties of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 520.03 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108676860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).