2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C28H25NO7 — CID 108666687

IUPAC2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(OC)cc3C)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C28H25NO7/c1-16-13-21(36-3)11-12-22(16)26(32)24-25(18-5-4-6-20(15-18)35-2)29(28(34)27(24)33)19-9-7-17(8-10-19)14-23(30)31/h4-13,15,25,32H,14H2,1-3H3,(H,30,31)/b26-24-
InChIKeyJVBGHMZIXONPDG-LCUIJRPUSA-N
MW487.51 g/mol
LogP4.27
Rot. Bonds7

About 2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108666687) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
PubChem CID108666687
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Name2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(OC)cc3C)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C28H25NO7/c1-16-13-21(36-3)11-12-22(16)26(32)24-25(18-5-4-6-20(15-18)35-2)29(28(34)27(24)33)19-9-7-17(8-10-19)14-23(30)31/h4-13,15,25,32H,14H2,1-3H3,(H,30,31)/b26-24-
InChIKeyJVBGHMZIXONPDG-LCUIJRPUSA-N
XLogP4.27
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[4-[(3Z)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666703
2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666760
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688035
2-[4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666729
2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666746
2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666756
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577340
methyl 2-[4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108699186
methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108699163
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577343
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583767
[3-[(3E)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108666687) is 2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is COc1cccc(C2/C(=C(/O)c3ccc(OC)cc3C)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is JVBGHMZIXONPDG-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H25NO7/c1-16-13-21(36-3)11-12-22(16)26(32)24-25(18-5-4-6-20(15-18)35-2)29(28(34)27(24)33)19-9-7-17(8-10-19)14-23(30)31/h4-13,15,25,32H,14H2,1-3H3,(H,30,31)/b26-24-.
What are the key properties of 2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 487.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108666687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).