(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

C28H29NO7 — CID 108606711

IUPAC(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)cc3OCC)C2c2ccco2)c1
InChIInChI=1S/C28H29NO7/c1-4-14-35-19-10-7-9-18(16-19)29-25(22-11-8-15-36-22)24(27(31)28(29)32)26(30)21-13-12-20(33-5-2)17-23(21)34-6-3/h7-13,15-17,25,30H,4-6,14H2,1-3H3/b26-24-
InChIKeyWJKQIJGTFXCCMO-LCUIJRPUSA-N
MW491.54 g/mol
LogP5.49
Rot. Bonds10

About (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108606711) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108606711
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)cc3OCC)C2c2ccco2)c1
InChIInChI=1S/C28H29NO7/c1-4-14-35-19-10-7-9-18(16-19)29-25(22-11-8-15-36-22)24(27(31)28(29)32)26(30)21-13-12-20(33-5-2)17-23(21)34-6-3/h7-13,15-17,25,30H,4-6,14H2,1-3H3/b26-24-
InChIKeyWJKQIJGTFXCCMO-LCUIJRPUSA-N
XLogP5.49
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
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)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108606696
2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108607667
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108652682
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108656787
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108657203
N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108608036
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652603
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653644
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654181
(4Z)-1-(4-ethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654349
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652599

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108606711) is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)cc3OCC)C2c2ccco2)c1.
What is the InChIKey of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is WJKQIJGTFXCCMO-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29NO7/c1-4-14-35-19-10-7-9-18(16-19)29-25(22-11-8-15-36-22)24(27(31)28(29)32)26(30)21-13-12-20(33-5-2)17-23(21)34-6-3/h7-13,15-17,25,30H,4-6,14H2,1-3H3/b26-24-.
What are the key properties of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 491.54 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).