(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

C27H25NO6 — CID 108582263

IUPAC(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(O)cc2)cc1C
InChIInChI=1S/C27H25NO6/c1-4-34-22-14-7-18(15-16(22)2)25(30)23-24(17-5-10-20(29)11-6-17)28(27(32)26(23)31)19-8-12-21(33-3)13-9-19/h5-15,24,29-30H,4H2,1-3H3/b25-23-
InChIKeyPANMFIRCOICIFR-BZZOAKBMSA-N
MW459.50 g/mol
LogP4.73
Rot. Bonds6

About (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582263) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582263
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(O)cc2)cc1C
InChIInChI=1S/C27H25NO6/c1-4-34-22-14-7-18(15-16(22)2)25(30)23-24(17-5-10-20(29)11-6-17)28(27(32)26(23)31)19-8-12-21(33-3)13-9-19/h5-15,24,29-30H,4H2,1-3H3/b25-23-
InChIKeyPANMFIRCOICIFR-BZZOAKBMSA-N
XLogP4.73
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.73
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

(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674906
(4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669168
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612269
ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697579
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575786
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575526
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108576212
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674559
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108697922
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703877
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108576215
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616749

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108582263) is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(O)cc2)cc1C.
What is the InChIKey of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PANMFIRCOICIFR-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25NO6/c1-4-34-22-14-7-18(15-16(22)2)25(30)23-24(17-5-10-20(29)11-6-17)28(27(32)26(23)31)19-8-12-21(33-3)13-9-19/h5-15,24,29-30H,4H2,1-3H3/b25-23-.
What are the key properties of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 459.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).