(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C29H29NO5 — CID 108583721

IUPAC(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCC)c3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C29H29NO5/c1-4-16-35-23-14-12-20(13-15-23)27(31)25-26(21-9-6-8-19(3)17-21)30(29(33)28(25)32)22-10-7-11-24(18-22)34-5-2/h6-15,17-18,26,31H,4-5,16H2,1-3H3/b27-25+
InChIKeyFNFLRTNANXHDQH-IMVLJIQESA-N
MW471.55 g/mol
LogP5.81
Rot. Bonds8

About (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108583721) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108583721
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCC)c3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C29H29NO5/c1-4-16-35-23-14-12-20(13-15-23)27(31)25-26(21-9-6-8-19(3)17-21)30(29(33)28(25)32)22-10-7-11-24(18-22)34-5-2/h6-15,17-18,26,31H,4-5,16H2,1-3H3/b27-25+
InChIKeyFNFLRTNANXHDQH-IMVLJIQESA-N
XLogP5.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618717
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108618855
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594850
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583711
(4E)-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674419
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108675411
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108688852
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597733
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680180
(4E)-4-[hydroxy(phenyl)methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597642
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594808

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108583721) is (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCC)c3)C2c2cccc(C)c2)cc1.
What is the InChIKey of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is FNFLRTNANXHDQH-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO5/c1-4-16-35-23-14-12-20(13-15-23)27(31)25-26(21-9-6-8-19(3)17-21)30(29(33)28(25)32)22-10-7-11-24(18-22)34-5-2/h6-15,17-18,26,31H,4-5,16H2,1-3H3/b27-25+.
What are the key properties of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 471.55 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108583721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).