(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C27H31NO5 — CID 108635891

About (4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108635891) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108635891
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: (4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(/O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2C2CCCC2)cc1
• InChI: InChI=1S/C27H31NO5/c1-4-32-21-14-12-18(13-15-21)24-23(26(30)27(31)28(24)20-9-5-6-10-20)25(29)19-8-7-11-22(16-19)33-17(2)3/h7-8,11-17,20,24,29H,4-6,9-10H2,1-3H3/b25-23-
• InChIKey: AFIKOHXQOBNYJX-BZZOAKBMSA-N
• XLogP: 5.24
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.24
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-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108635891) is (4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2C2CCCC2)cc1.

What is the InChIKey of (4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is AFIKOHXQOBNYJX-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H31NO5/c1-4-32-21-14-12-18(13-15-21)24-23(26(30)27(31)28(24)20-9-5-6-10-20)25(29)19-8-7-11-22(16-19)33-17(2)3/h7-8,11-17,20,24,29H,4-6,9-10H2,1-3H3/b25-23-.

What are the key properties of (4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 449.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108635891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).