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

C27H25NO8 — CID 108607667

IUPAC2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccco2)c(OCC)c1
InChIInChI=1S/C27H25NO8/c1-3-34-18-11-12-19(21(15-18)35-4-2)25(31)23-24(20-6-5-13-36-20)28(27(33)26(23)32)17-9-7-16(8-10-17)14-22(29)30/h5-13,15,24,31H,3-4,14H2,1-2H3,(H,29,30)/b25-23-
InChIKeyMGZCVXXNSDKLCO-BZZOAKBMSA-N
MW491.50 g/mol
LogP4.33
Rot. Bonds9

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

2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108607667) has the molecular formula C27H25NO8 and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
PubChem CID108607667
Molecular FormulaC27H25NO8
Molecular Weight491.50 g/mol
Exact Mass491.16
IUPAC Name2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccco2)c(OCC)c1
InChIInChI=1S/C27H25NO8/c1-3-34-18-11-12-19(21(15-18)35-4-2)25(31)23-24(20-6-5-13-36-20)28(27(33)26(23)32)17-9-7-16(8-10-17)14-22(29)30/h5-13,15,24,31H,3-4,14H2,1-2H3,(H,29,30)/b25-23-
InChIKeyMGZCVXXNSDKLCO-BZZOAKBMSA-N
XLogP4.33
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654356
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108606711
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654181
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108656787
2-[4-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108607645
2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108607654
(4Z)-1-(4-ethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654349
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654332
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653644
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654348
methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607319
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108657203

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108607667) is 2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccco2)c(OCC)c1.
What is the InChIKey of 2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is MGZCVXXNSDKLCO-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25NO8/c1-3-34-18-11-12-19(21(15-18)35-4-2)25(31)23-24(20-6-5-13-36-20)28(27(33)26(23)32)17-9-7-16(8-10-17)14-22(29)30/h5-13,15,24,31H,3-4,14H2,1-2H3,(H,29,30)/b25-23-.
What are the key properties of 2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 491.50 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108607667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).