(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C27H33NO5 — CID 108635685

IUPAC(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCCC)c(C)c2)C1c1ccc(OCC)cc1
InChIInChI=1S/C27H33NO5/c1-5-8-15-28-24(19-9-12-21(13-10-19)32-7-3)23(26(30)27(28)31)25(29)20-11-14-22(18(4)17-20)33-16-6-2/h9-14,17,24,29H,5-8,15-16H2,1-4H3/b25-23-
InChIKeyMPZBDJVOLIJJEM-BZZOAKBMSA-N
MW451.56 g/mol
LogP5.40
Rot. Bonds10

About (4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108635685) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is (4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108635685
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCCC)c(C)c2)C1c1ccc(OCC)cc1
InChIInChI=1S/C27H33NO5/c1-5-8-15-28-24(19-9-12-21(13-10-19)32-7-3)23(26(30)27(28)31)25(29)20-11-14-22(18(4)17-20)33-16-6-2/h9-14,17,24,29H,5-8,15-16H2,1-4H3/b25-23-
InChIKeyMPZBDJVOLIJJEM-BZZOAKBMSA-N
XLogP5.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.40
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

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635541
(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635605
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635686
(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636109
(4Z)-1-butyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615813
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612867
(4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117657
5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3148662
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620795
(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620042
(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6118785
(4Z)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612779

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108635685) is (4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCCC)c(C)c2)C1c1ccc(OCC)cc1.
What is the InChIKey of (4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is MPZBDJVOLIJJEM-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H33NO5/c1-5-8-15-28-24(19-9-12-21(13-10-19)32-7-3)23(26(30)27(28)31)25(29)20-11-14-22(18(4)17-20)33-16-6-2/h9-14,17,24,29H,5-8,15-16H2,1-4H3/b25-23-.
What are the key properties of (4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 451.56 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108635685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).