(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione

C26H31NO5 — CID 108636839

IUPAC(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)cc2)C1c1cccc(OCC)c1
InChIInChI=1S/C26H31NO5/c1-4-7-8-16-27-23(19-10-9-11-21(17-19)32-6-3)22(25(29)26(27)30)24(28)18-12-14-20(15-13-18)31-5-2/h9-15,17,23,28H,4-8,16H2,1-3H3/b24-22-
InChIKeyOEYCBOPXYLDBFJ-GYHWCHFESA-N
MW437.54 g/mol
LogP5.10
Rot. Bonds10

About (4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione

(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108636839) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
PubChem CID108636839
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)cc2)C1c1cccc(OCC)c1
InChIInChI=1S/C26H31NO5/c1-4-7-8-16-27-23(19-10-9-11-21(17-19)32-6-3)22(25(29)26(27)30)24(28)18-12-14-20(15-13-18)31-5-2/h9-15,17,23,28H,4-8,16H2,1-3H3/b24-22-
InChIKeyOEYCBOPXYLDBFJ-GYHWCHFESA-N
XLogP5.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636827
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636816
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636809
(4Z)-1-butyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640476
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636434
(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664658
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613790
(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6122252
(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7103405
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108635852
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108596617
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40977616

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione (CID 108636839) is (4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)cc2)C1c1cccc(OCC)c1.
What is the InChIKey of (4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione?
The InChIKey is OEYCBOPXYLDBFJ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H31NO5/c1-4-7-8-16-27-23(19-10-9-11-21(17-19)32-6-3)22(25(29)26(27)30)24(28)18-12-14-20(15-13-18)31-5-2/h9-15,17,23,28H,4-8,16H2,1-3H3/b24-22-.
What are the key properties of (4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione?
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 437.54 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108636839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).