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

C28H25NO7 — CID 108667681

IUPAC2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(CC(=O)O)cc2)C1c1ccccc1OC
InChIInChI=1S/C28H25NO7/c1-16-8-13-22(36-3)20(14-16)26(32)24-25(19-6-4-5-7-21(19)35-2)29(28(34)27(24)33)18-11-9-17(10-12-18)15-23(30)31/h4-14,25,32H,15H2,1-3H3,(H,30,31)/b26-24+
InChIKeyNIQDNVOVMBKFMZ-SHHOIMCASA-N
MW487.51 g/mol
LogP4.27
Rot. Bonds7

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

2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108667681) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
PubChem CID108667681
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Name2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(CC(=O)O)cc2)C1c1ccccc1OC
InChIInChI=1S/C28H25NO7/c1-16-8-13-22(36-3)20(14-16)26(32)24-25(19-6-4-5-7-21(19)35-2)29(28(34)27(24)33)18-11-9-17(10-12-18)15-23(30)31/h4-14,25,32H,15H2,1-3H3,(H,30,31)/b26-24+
InChIKeyNIQDNVOVMBKFMZ-SHHOIMCASA-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-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 45457052
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579152
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579377
2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667689
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578942
2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667668
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606649
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651113
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579440
2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666760
2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108718330
methyl 2-[4-[(3Z)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108670057

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108667681) is 2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(CC(=O)O)cc2)C1c1ccccc1OC.
What is the InChIKey of 2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is NIQDNVOVMBKFMZ-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25NO7/c1-16-8-13-22(36-3)20(14-16)26(32)24-25(19-6-4-5-7-21(19)35-2)29(28(34)27(24)33)18-11-9-17(10-12-18)15-23(30)31/h4-14,25,32H,15H2,1-3H3,(H,30,31)/b26-24+.
What are the key properties of 2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-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-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108667681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).