4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

C31H28N2O4 — CID 108670911

About 4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108670911) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 108670911
• Molecular Formula: C31H28N2O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.20
• IUPAC Name: 4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• SMILES: CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C31H28N2O4/c1-31(2,3)23-11-8-20(9-12-23)27-26(28(34)22-10-15-25-21(17-22)5-4-16-37-25)29(35)30(36)33(27)24-13-6-19(18-32)7-14-24/h6-15,17,27,34H,4-5,16H2,1-3H3/b28-26-
• InChIKey: IQFJKNSWLOYTFN-SGEDCAFJSA-N
• XLogP: 5.81
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.81
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 4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108670911) is 4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

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

The canonical SMILES for 4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1.

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

The InChIKey is IQFJKNSWLOYTFN-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-31(2,3)23-11-8-20(9-12-23)27-26(28(34)22-10-15-25-21(17-22)5-4-16-37-25)29(35)30(36)33(27)24-13-6-19(18-32)7-14-24/h6-15,17,27,34H,4-5,16H2,1-3H3/b28-26-.

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

4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 492.58 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108670911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).