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

C27H23Cl2NO5 — CID 108676962

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

(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108676962) has the molecular formula C27H23Cl2NO5 and a molecular weight of 512.39 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108676962
• Molecular Formula: C27H23Cl2NO5
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.10
• IUPAC Name: (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2ccc(O)c(Cl)c2)cc1C(C)C
• InChI: InChI=1S/C27H23Cl2NO5/c1-14(2)19-12-16(5-11-22(19)35-3)25(32)23-24(15-4-10-21(31)20(29)13-15)30(27(34)26(23)33)18-8-6-17(28)7-9-18/h4-14,24,31-32H,1-3H3/b25-23-
• InChIKey: ADHYOPMCWWYFRT-BZZOAKBMSA-N
• XLogP: 6.46
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	6.46
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 (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108676962) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2ccc(O)c(Cl)c2)cc1C(C)C.

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

The InChIKey is ADHYOPMCWWYFRT-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H23Cl2NO5/c1-14(2)19-12-16(5-11-22(19)35-3)25(32)23-24(15-4-10-21(31)20(29)13-15)30(27(34)26(23)33)18-8-6-17(28)7-9-18/h4-14,24,31-32H,1-3H3/b25-23-.

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

(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 512.39 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108676962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).