[3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C28H24ClNO6 — CID 108688032

About [3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688032) has the molecular formula C28H24ClNO6 and a molecular weight of 505.95 g/mol. Its IUPAC name is [3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108688032
• Molecular Formula: C28H24ClNO6
• Molecular Weight: 505.95 g/mol
• Exact Mass: 505.13
• IUPAC Name: [3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: COc1cc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2cccc(OC(C)=O)c2)ccc1Cl
• InChI: InChI=1S/C28H24ClNO6/c1-15-10-16(2)12-20(11-15)30-25(18-6-5-7-21(13-18)36-17(3)31)24(27(33)28(30)34)26(32)19-8-9-22(29)23(14-19)35-4/h5-14,25,32H,1-4H3/b26-24-
• InChIKey: NDCYAJNNCGHBEC-LCUIJRPUSA-N
• XLogP: 5.52
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.95
LogP ≤ 5	5.52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The IUPAC name of [3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688032) is [3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

What is the SMILES notation for [3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The canonical SMILES for [3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COc1cc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2cccc(OC(C)=O)c2)ccc1Cl.

What is the InChIKey of [3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The InChIKey is NDCYAJNNCGHBEC-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H24ClNO6/c1-15-10-16(2)12-20(11-15)30-25(18-6-5-7-21(13-18)36-17(3)31)24(27(33)28(30)34)26(32)19-8-9-22(29)23(14-19)35-4/h5-14,25,32H,1-4H3/b26-24-.

What are the key properties of [3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

[3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 505.95 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).