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

C27H23ClFNO5 — CID 108694270

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

(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108694270) has the molecular formula C27H23ClFNO5 and a molecular weight of 495.93 g/mol. Its IUPAC name is (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108694270
• Molecular Formula: C27H23ClFNO5
• Molecular Weight: 495.93 g/mol
• Exact Mass: 495.12
• IUPAC Name: (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccc(F)cc2)C1c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C27H23ClFNO5/c1-14-10-15(2)26(35-3)19(11-14)24(32)22-23(17-6-9-21(31)20(28)12-17)30(27(34)25(22)33)13-16-4-7-18(29)8-5-16/h4-12,23,31-32H,13H2,1-3H3/b24-22+
• InChIKey: GMFKIUGCSDAKAJ-ZNTNEXAZSA-N
• XLogP: 5.43
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.93
LogP ≤ 5	5.43
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-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108694270) is (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccc(F)cc2)C1c1ccc(O)c(Cl)c1.

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

The InChIKey is GMFKIUGCSDAKAJ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H23ClFNO5/c1-14-10-15(2)26(35-3)19(11-14)24(32)22-23(17-6-9-21(31)20(28)12-17)30(27(34)25(22)33)13-16-4-7-18(29)8-5-16/h4-12,23,31-32H,13H2,1-3H3/b24-22+.

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

(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 495.93 g/mol, XLogP of 5.43, 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-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).