(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione

C28H29NO4 — CID 108635852

IUPAC(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccc(OCC)cc1
InChIInChI=1S/C28H29NO4/c1-3-5-8-17-29-25(20-13-15-23(16-14-20)33-4-2)24(27(31)28(29)32)26(30)22-12-11-19-9-6-7-10-21(19)18-22/h6-7,9-16,18,25,30H,3-5,8,17H2,1-2H3/b26-24-
InChIKeyZLVRNUCNIFLWRS-LCUIJRPUSA-N
MW443.54 g/mol
LogP5.85
Rot. Bonds8

About (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108635852) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
PubChem CID108635852
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccc(OCC)cc1
InChIInChI=1S/C28H29NO4/c1-3-5-8-17-29-25(20-13-15-23(16-14-20)33-4-2)24(27(31)28(29)32)26(30)22-12-11-19-9-6-7-10-21(19)18-22/h6-7,9-16,18,25,30H,3-5,8,17H2,1-2H3/b26-24-
InChIKeyZLVRNUCNIFLWRS-LCUIJRPUSA-N
XLogP5.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635765
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585830
(4Z)-1-butyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640476
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
CID 108636839
(4Z)-1-butyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635663
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635752
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108635826
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635662
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108635660
(4Z)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5337292
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640661
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635686

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione (CID 108635852) is (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccc(OCC)cc1.
What is the InChIKey of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The InChIKey is ZLVRNUCNIFLWRS-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29NO4/c1-3-5-8-17-29-25(20-13-15-23(16-14-20)33-4-2)24(27(31)28(29)32)26(30)22-12-11-19-9-6-7-10-21(19)18-22/h6-7,9-16,18,25,30H,3-5,8,17H2,1-2H3/b26-24-.
What are the key properties of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 443.54 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108635852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).