(4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C24H27NO7 — CID 46949369

IUPAC(4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CC(OC)OC)cc1
InChIInChI=1S/C24H27NO7/c1-5-32-18-12-6-15(7-13-18)21-20(22(26)16-8-10-17(29-2)11-9-16)23(27)24(28)25(21)14-19(30-3)31-4/h6-13,19,21,26H,5,14H2,1-4H3/b22-20-
InChIKeyKVJWPTLZENBELA-XDOYNYLZSA-N
MW441.48 g/mol
LogP3.13
Rot. Bonds9

About (4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 46949369) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is (4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID46949369
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name(4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CC(OC)OC)cc1
InChIInChI=1S/C24H27NO7/c1-5-32-18-12-6-15(7-13-18)21-20(22(26)16-8-10-17(29-2)11-9-16)23(27)24(28)25(21)14-19(30-3)31-4/h6-13,19,21,26H,5,14H2,1-4H3/b22-20-
InChIKeyKVJWPTLZENBELA-XDOYNYLZSA-N
XLogP3.13
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.13
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689286
(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98310405
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1071517
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689287
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612856
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28560216
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995391
5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3779345
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98336095
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665343
(4Z)-5-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693078
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636018

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 46949369) is (4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CC(OC)OC)cc1.
What is the InChIKey of (4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KVJWPTLZENBELA-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H27NO7/c1-5-32-18-12-6-15(7-13-18)21-20(22(26)16-8-10-17(29-2)11-9-16)23(27)24(28)25(21)14-19(30-3)31-4/h6-13,19,21,26H,5,14H2,1-4H3/b22-20-.
What are the key properties of (4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 441.48 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2,2-dimethoxyethyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 46949369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).