(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C28H28ClNO4S — CID 108696629

About (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108696629) has the molecular formula C28H28ClNO4S and a molecular weight of 510.06 g/mol. Its IUPAC name is (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108696629
• Molecular Formula: C28H28ClNO4S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.14
• IUPAC Name: (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2sccc2C)ccc1OC(C)C
• InChI: InChI=1S/C28H28ClNO4S/c1-16(2)34-22-10-7-20(15-18(22)4)25(31)23-24(27-17(3)12-14-35-27)30(28(33)26(23)32)13-11-19-5-8-21(29)9-6-19/h5-10,12,14-16,24,31H,11,13H2,1-4H3/b25-23-
• InChIKey: SPOVCDYRNNBXRR-BZZOAKBMSA-N
• XLogP: 6.47
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
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)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108696629) is (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2sccc2C)ccc1OC(C)C.

What is the InChIKey of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The InChIKey is SPOVCDYRNNBXRR-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H28ClNO4S/c1-16(2)34-22-10-7-20(15-18(22)4)25(31)23-24(27-17(3)12-14-35-27)30(28(33)26(23)32)13-11-19-5-8-21(29)9-6-19/h5-10,12,14-16,24,31H,11,13H2,1-4H3/b25-23-.

What are the key properties of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 510.06 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).