(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C27H33NO4 — CID 108649743

IUPAC(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1ccc(CC)cc1
InChIInChI=1S/C27H33NO4/c1-5-7-15-28-24(20-13-11-19(6-2)12-14-20)23(26(30)27(28)31)25(29)21-9-8-10-22(16-21)32-17-18(3)4/h8-14,16,18,24,29H,5-7,15,17H2,1-4H3/b25-23-
InChIKeyQPRAPSYZCCUGFP-BZZOAKBMSA-N
MW435.56 g/mol
LogP5.51
Rot. Bonds9

About (4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108649743) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is (4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID108649743
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1ccc(CC)cc1
InChIInChI=1S/C27H33NO4/c1-5-7-15-28-24(20-13-11-19(6-2)12-14-20)23(26(30)27(28)31)25(29)21-9-8-10-22(16-21)32-17-18(3)4/h8-14,16,18,24,29H,5-7,15,17H2,1-4H3/b25-23-
InChIKeyQPRAPSYZCCUGFP-BZZOAKBMSA-N
XLogP5.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.51
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)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108636989
(4Z)-1-butyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664623
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612534
(4Z)-1-butyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660503
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108617990
(4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 6275008
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644201
(4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 6120842
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638339
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641459
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588727
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612763

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108649743) is (4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1ccc(CC)cc1.
What is the InChIKey of (4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is QPRAPSYZCCUGFP-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H33NO4/c1-5-7-15-28-24(20-13-11-19(6-2)12-14-20)23(26(30)27(28)31)25(29)21-9-8-10-22(16-21)32-17-18(3)4/h8-14,16,18,24,29H,5-7,15,17H2,1-4H3/b25-23-.
What are the key properties of (4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 435.56 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108649743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).