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

C28H26FNO6 — CID 108703877

IUPAC(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(OC)cc2)ccc1OC
InChIInChI=1S/C28H26FNO6/c1-5-36-23-15-17(7-13-22(23)35-4)25-24(26(31)18-6-12-21(29)16(2)14-18)27(32)28(33)30(25)19-8-10-20(34-3)11-9-19/h6-15,25,31H,5H2,1-4H3/b26-24-
InChIKeyMWFCLDMVOBOJMP-LCUIJRPUSA-N
MW491.52 g/mol
LogP5.18
Rot. Bonds7

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

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108703877) has the molecular formula C28H26FNO6 and a molecular weight of 491.52 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108703877
Molecular FormulaC28H26FNO6
Molecular Weight491.52 g/mol
Exact Mass491.17
IUPAC Name(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(OC)cc2)ccc1OC
InChIInChI=1S/C28H26FNO6/c1-5-36-23-15-17(7-13-22(23)35-4)25-24(26(31)18-6-12-21(29)16(2)14-18)27(32)28(33)30(25)19-8-10-20(34-3)11-9-19/h6-15,25,31H,5H2,1-4H3/b26-24-
InChIKeyMWFCLDMVOBOJMP-LCUIJRPUSA-N
XLogP5.18
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
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

(4E)-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108703964
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703880
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703843
(4E)-1-(3,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108703641
(4Z)-1-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575761
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582263
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704199
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674906
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703884
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108697898
(4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665339
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575522

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108703877) is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(OC)cc2)ccc1OC.
What is the InChIKey of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MWFCLDMVOBOJMP-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26FNO6/c1-5-36-23-15-17(7-13-22(23)35-4)25-24(26(31)18-6-12-21(29)16(2)14-18)27(32)28(33)30(25)19-8-10-20(34-3)11-9-19/h6-15,25,31H,5H2,1-4H3/b26-24-.
What are the key properties of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 491.52 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108703877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).