4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile

C31H30N2O5 — CID 108675344

About 4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile

4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 108675344) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
• PubChem CID: 108675344
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: 4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
• SMILES: CCCOc1ccc(C2/C(=C(/O)c3ccc(OCCC)c(C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C31H30N2O5/c1-4-16-37-25-13-8-22(9-14-25)28-27(29(34)23-10-15-26(20(3)18-23)38-17-5-2)30(35)31(36)33(28)24-11-6-21(19-32)7-12-24/h6-15,18,28,34H,4-5,16-17H2,1-3H3/b29-27-
• InChIKey: MBOZSEIEOSXZTJ-OHYPFYFLSA-N
• XLogP: 6.07
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile (CID 108675344) is 4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile is CCCOc1ccc(C2/C(=C(/O)c3ccc(OCCC)c(C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile?

The InChIKey is MBOZSEIEOSXZTJ-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-4-16-37-25-13-8-22(9-14-25)28-27(29(34)23-10-15-26(20(3)18-23)38-17-5-2)30(35)31(36)33(28)24-11-6-21(19-32)7-12-24/h6-15,18,28,34H,4-5,16-17H2,1-3H3/b29-27-.

What are the key properties of 4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile?

4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 510.59 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108675344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).