(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C29H28N2O6 — CID 6292188

IUPAC(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OCC
InChIInChI=1S/C29H28N2O6/c1-4-15-37-23-13-10-21(16-24(23)36-5-2)26-25(27(32)20-8-11-22(35-3)12-9-20)28(33)29(34)31(26)18-19-7-6-14-30-17-19/h4,6-14,16-17,26,32H,1,5,15,18H2,2-3H3/b27-25+
InChIKeyQUBCASQVWJSNHC-IMVLJIQESA-N
MW500.55 g/mol
LogP4.68
Rot. Bonds10

About (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6292188) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID6292188
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OCC
InChIInChI=1S/C29H28N2O6/c1-4-15-37-23-13-10-21(16-24(23)36-5-2)26-25(27(32)20-8-11-22(35-3)12-9-20)28(33)29(34)31(26)18-19-7-6-14-30-17-19/h4,6-14,16-17,26,32H,1,5,15,18H2,2-3H3/b27-25+
InChIKeyQUBCASQVWJSNHC-IMVLJIQESA-N
XLogP4.68
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.68
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4983671
(4E)-1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6118961
5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3269265
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6161399
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6020421
(4E,5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98191352
(5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41059349
(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1162028
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4631692
1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3413873
5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3415016
(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6197647

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 6292188) is (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OCC.
What is the InChIKey of (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is QUBCASQVWJSNHC-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28N2O6/c1-4-15-37-23-13-10-21(16-24(23)36-5-2)26-25(27(32)20-8-11-22(35-3)12-9-20)28(33)29(34)31(26)18-19-7-6-14-30-17-19/h4,6-14,16-17,26,32H,1,5,15,18H2,2-3H3/b27-25+.
What are the key properties of (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 500.55 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6292188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).