(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione

C26H31NO4 — CID 108636989

IUPAC(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(CC)cc2)C1c1cccc(OCC(C)C)c1
InChIInChI=1S/C26H31NO4/c1-5-14-27-23(20-8-7-9-21(15-20)31-16-17(3)4)22(25(29)26(27)30)24(28)19-12-10-18(6-2)11-13-19/h7-13,15,17,23,28H,5-6,14,16H2,1-4H3/b24-22-
InChIKeyZIDAIBHRMDKFFB-GYHWCHFESA-N
MW421.54 g/mol
LogP5.12
Rot. Bonds8

About (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione

(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione (PubChem CID 108636989) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
PubChem CID108636989
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(CC)cc2)C1c1cccc(OCC(C)C)c1
InChIInChI=1S/C26H31NO4/c1-5-14-27-23(20-8-7-9-21(15-20)31-16-17(3)4)22(25(29)26(27)30)24(28)19-12-10-18(6-2)11-13-19/h7-13,15,17,23,28H,5-6,14,16H2,1-4H3/b24-22-
InChIKeyZIDAIBHRMDKFFB-GYHWCHFESA-N
XLogP5.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.12
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-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664736
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620110
(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108649743
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108689642
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611942
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108637037
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611996
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644201
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108637046
(4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648447
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624803
(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664754

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione (CID 108636989) is (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(CC)cc2)C1c1cccc(OCC(C)C)c1.
What is the InChIKey of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?
The InChIKey is ZIDAIBHRMDKFFB-GYHWCHFESA-N. The full InChI is InChI=1S/C26H31NO4/c1-5-14-27-23(20-8-7-9-21(15-20)31-16-17(3)4)22(25(29)26(27)30)24(28)19-12-10-18(6-2)11-13-19/h7-13,15,17,23,28H,5-6,14,16H2,1-4H3/b24-22-.
What are the key properties of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione has a molecular weight of 421.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108636989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).