(4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione

C33H35NO5 — CID 108719792

About (4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108719792) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108719792
• Molecular Formula: C33H35NO5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.25
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C33H35NO5/c1-5-38-26-10-6-8-21(18-26)20-34-29(22-11-14-25(15-12-22)33(2,3)4)28(31(36)32(34)37)30(35)24-13-16-27-23(19-24)9-7-17-39-27/h6,8,10-16,18-19,29,35H,5,7,9,17,20H2,1-4H3/b30-28-
• InChIKey: QACJQSDFURQLRC-HYOGKJQXSA-N
• XLogP: 6.33
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.33
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)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108719792) is (4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is QACJQSDFURQLRC-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H35NO5/c1-5-38-26-10-6-8-21(18-26)20-34-29(22-11-14-25(15-12-22)33(2,3)4)28(31(36)32(34)37)30(35)24-13-16-27-23(19-24)9-7-17-39-27/h6,8,10-16,18-19,29,35H,5,7,9,17,20H2,1-4H3/b30-28-.

What are the key properties of (4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?

(4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 525.65 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).