2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C27H22BrNO7 — CID 108666756

IUPAC2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C27H22BrNO7/c1-35-19-5-3-4-16(13-19)24-23(25(32)17-8-11-21(36-2)20(28)14-17)26(33)27(34)29(24)18-9-6-15(7-10-18)12-22(30)31/h3-11,13-14,24,32H,12H2,1-2H3,(H,30,31)/b25-23-
InChIKeyGZPSXEFGJKVXTQ-BZZOAKBMSA-N
MW552.38 g/mol
LogP4.72
Rot. Bonds7

About 2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108666756) has the molecular formula C27H22BrNO7 and a molecular weight of 552.38 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
PubChem CID108666756
Molecular FormulaC27H22BrNO7
Molecular Weight552.38 g/mol
Exact Mass551.06
IUPAC Name2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C27H22BrNO7/c1-35-19-5-3-4-16(13-19)24-23(25(32)17-8-11-21(36-2)20(28)14-17)26(33)27(34)29(24)18-9-6-15(7-10-18)12-22(30)31/h3-11,13-14,24,32H,12H2,1-2H3,(H,30,31)/b25-23-
InChIKeyGZPSXEFGJKVXTQ-BZZOAKBMSA-N
XLogP4.72
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.38
LogP ≤ 54.72
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
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698768
2-[4-[(3Z)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666746
methyl 2-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108699155
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)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666687
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698681
2-[4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666729
2-[4-[(3Z)-2-(4-ethylphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108683559
methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108699187
2-[4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid
CID 108598962
[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687759

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108666756) is 2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is COc1cccc(C2/C(=C(/O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2c2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is GZPSXEFGJKVXTQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H22BrNO7/c1-35-19-5-3-4-16(13-19)24-23(25(32)17-8-11-21(36-2)20(28)14-17)26(33)27(34)29(24)18-9-6-15(7-10-18)12-22(30)31/h3-11,13-14,24,32H,12H2,1-2H3,(H,30,31)/b25-23-.
What are the key properties of 2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 552.38 g/mol, XLogP of 4.72, 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-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108666756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).