(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C33H37NO5 — CID 108586782

About (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108586782) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108586782
• Molecular Formula: C33H37NO5
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.27
• IUPAC Name: (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)C1c1cccc(OC(C)C)c1
• InChI: InChI=1S/C33H37NO5/c1-5-6-10-18-34-30(25-14-11-15-27(20-25)39-22(2)3)29(32(36)33(34)37)31(35)26-16-17-28(23(4)19-26)38-21-24-12-8-7-9-13-24/h7-9,11-17,19-20,22,30,35H,5-6,10,18,21H2,1-4H3/b31-29+
• InChIKey: KDGFWWVTKMFEIN-OWWNRXNESA-N
• XLogP: 6.97
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	6.97
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': 'Aliphatic_long_chain', '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)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108586782) is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)C1c1cccc(OC(C)C)c1.

What is the InChIKey of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is KDGFWWVTKMFEIN-OWWNRXNESA-N. The full InChI is InChI=1S/C33H37NO5/c1-5-6-10-18-34-30(25-14-11-15-27(20-25)39-22(2)3)29(32(36)33(34)37)31(35)26-16-17-28(23(4)19-26)38-21-24-12-8-7-9-13-24/h7-9,11-17,19-20,22,30,35H,5-6,10,18,21H2,1-4H3/b31-29+.

What are the key properties of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 527.66 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108586782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).