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

C26H25NO4 — CID 108635765

IUPAC(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccc(OCC)cc1
InChIInChI=1S/C26H25NO4/c1-3-15-27-23(18-11-13-21(14-12-18)31-4-2)22(25(29)26(27)30)24(28)20-10-9-17-7-5-6-8-19(17)16-20/h5-14,16,23,28H,3-4,15H2,1-2H3/b24-22-
InChIKeyPWXFXSGSQOXSBU-GYHWCHFESA-N
MW415.49 g/mol
LogP5.07
Rot. Bonds6

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

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108635765) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione
PubChem CID108635765
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccc(OCC)cc1
InChIInChI=1S/C26H25NO4/c1-3-15-27-23(18-11-13-21(14-12-18)31-4-2)22(25(29)26(27)30)24(28)20-10-9-17-7-5-6-8-19(17)16-20/h5-14,16,23,28H,3-4,15H2,1-2H3/b24-22-
InChIKeyPWXFXSGSQOXSBU-GYHWCHFESA-N
XLogP5.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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(naphthalen-2-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108635852
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585830
(4Z)-5-(4-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108635725
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108635708
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635752
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664507
(4Z)-1-butyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640476
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624803
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576776
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636449
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612856
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703462

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione (CID 108635765) is (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=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-propylpyrrolidine-2,3-dione?
The InChIKey is PWXFXSGSQOXSBU-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25NO4/c1-3-15-27-23(18-11-13-21(14-12-18)31-4-2)22(25(29)26(27)30)24(28)20-10-9-17-7-5-6-8-19(17)16-20/h5-14,16,23,28H,3-4,15H2,1-2H3/b24-22-.
What are the key properties of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione?
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 415.49 g/mol, XLogP of 5.07, 6 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-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108635765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).