(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione

C27H33NO6 — CID 108636316

IUPAC(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1ccc(OCC)c(OC)c1
InChIInChI=1S/C27H33NO6/c1-6-13-28-24(18-11-12-21(33-7-2)22(15-18)32-5)23(26(30)27(28)31)25(29)19-9-8-10-20(14-19)34-16-17(3)4/h8-12,14-15,17,24,29H,6-7,13,16H2,1-5H3/b25-23-
InChIKeyCACZTPZDXCXJRW-BZZOAKBMSA-N
MW467.56 g/mol
LogP4.96
Rot. Bonds10

About (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione

(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108636316) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
PubChem CID108636316
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1ccc(OCC)c(OC)c1
InChIInChI=1S/C27H33NO6/c1-6-13-28-24(18-11-12-21(33-7-2)22(15-18)32-5)23(26(30)27(28)31)25(29)19-9-8-10-20(14-19)34-16-17(3)4/h8-12,14-15,17,24,29H,6-7,13,16H2,1-5H3/b25-23-
InChIKeyCACZTPZDXCXJRW-BZZOAKBMSA-N
XLogP4.96
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108696924
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169431
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624781
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169964
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644201
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170315
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6120836
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108693321
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703187
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6120949
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588727
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108596713

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione (CID 108636316) is (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1ccc(OCC)c(OC)c1.
What is the InChIKey of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione?
The InChIKey is CACZTPZDXCXJRW-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H33NO6/c1-6-13-28-24(18-11-12-21(33-7-2)22(15-18)32-5)23(26(30)27(28)31)25(29)19-9-8-10-20(14-19)34-16-17(3)4/h8-12,14-15,17,24,29H,6-7,13,16H2,1-5H3/b25-23-.
What are the key properties of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione?
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 467.56 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108636316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).