(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione

C28H35NO4 — CID 108649965

IUPAC(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC(C)C)c(C)c2)C1c1ccc(CC)cc1
InChIInChI=1S/C28H35NO4/c1-6-8-9-16-29-25(21-12-10-20(7-2)11-13-21)24(27(31)28(29)32)26(30)22-14-15-23(19(5)17-22)33-18(3)4/h10-15,17-18,25,30H,6-9,16H2,1-5H3/b26-24-
InChIKeyPACKFXKNNGMPSC-LCUIJRPUSA-N
MW449.59 g/mol
LogP5.96
Rot. Bonds9

About (4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione

(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108649965) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is (4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
PubChem CID108649965
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC(C)C)c(C)c2)C1c1ccc(CC)cc1
InChIInChI=1S/C28H35NO4/c1-6-8-9-16-29-25(21-12-10-20(7-2)11-13-21)24(27(31)28(29)32)26(30)22-14-15-23(19(5)17-22)33-18(3)4/h10-15,17-18,25,30H,6-9,16H2,1-5H3/b26-24-
InChIKeyPACKFXKNNGMPSC-LCUIJRPUSA-N
XLogP5.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.96
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)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108612952
(4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98348039
(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612781
(5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28768505
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586779
(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636109
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108617793
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641593
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649143
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108649311
(5S)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40928323
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40808141

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione (CID 108649965) is (4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC(C)C)c(C)c2)C1c1ccc(CC)cc1.
What is the InChIKey of (4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The InChIKey is PACKFXKNNGMPSC-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H35NO4/c1-6-8-9-16-29-25(21-12-10-20(7-2)11-13-21)24(27(31)28(29)32)26(30)22-14-15-23(19(5)17-22)33-18(3)4/h10-15,17-18,25,30H,6-9,16H2,1-5H3/b26-24-.
What are the key properties of (4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 449.59 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108649965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).