methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C29H26ClNO7 — CID 108697517

About methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108697517) has the molecular formula C29H26ClNO7 and a molecular weight of 535.98 g/mol. Its IUPAC name is methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108697517
• Molecular Formula: C29H26ClNO7
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.14
• IUPAC Name: methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H26ClNO7/c1-16-13-21(28(38-4)22(30)14-16)26(33)24-25(18-7-11-20(36-2)12-8-18)31(29(35)27(24)34)19-9-5-17(6-10-19)15-23(32)37-3/h5-14,25,33H,15H2,1-4H3/b26-24+
• InChIKey: APIKCDAIHFDHHC-SHHOIMCASA-N
• XLogP: 5.01
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108697517) is methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2ccc(OC)cc2)cc1.

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

The InChIKey is APIKCDAIHFDHHC-SHHOIMCASA-N. The full InChI is InChI=1S/C29H26ClNO7/c1-16-13-21(28(38-4)22(30)14-16)26(33)24-25(18-7-11-20(36-2)12-8-18)31(29(35)27(24)34)19-9-5-17(6-10-19)15-23(32)37-3/h5-14,25,33H,15H2,1-4H3/b26-24+.

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

methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 535.98 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108697517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).