(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione

C25H29NO5 — CID 108621089

IUPAC(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC)c2)C1c1ccccc1OC(C)C
InChIInChI=1S/C25H29NO5/c1-5-14-26-22(19-12-7-8-13-20(19)31-16(3)4)21(24(28)25(26)29)23(27)17-10-9-11-18(15-17)30-6-2/h7-13,15-16,22,27H,5-6,14H2,1-4H3/b23-21-
InChIKeySMDQWTUJLASQEP-LNVKXUELSA-N
MW423.51 g/mol
LogP4.70
Rot. Bonds8

About (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108621089) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108621089
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC)c2)C1c1ccccc1OC(C)C
InChIInChI=1S/C25H29NO5/c1-5-14-26-22(19-12-7-8-13-20(19)31-16(3)4)21(24(28)25(26)29)23(27)17-10-9-11-18(15-17)30-6-2/h7-13,15-16,22,27H,5-6,14H2,1-4H3/b23-21-
InChIKeySMDQWTUJLASQEP-LNVKXUELSA-N
XLogP4.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621110
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621139
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621120
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621114
(4Z)-1-butyl-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621006
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637489
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652173
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614725
(4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645801
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664963
(4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108637409
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621112

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108621089) is (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC)c2)C1c1ccccc1OC(C)C.
What is the InChIKey of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is SMDQWTUJLASQEP-LNVKXUELSA-N. The full InChI is InChI=1S/C25H29NO5/c1-5-14-26-22(19-12-7-8-13-20(19)31-16(3)4)21(24(28)25(26)29)23(27)17-10-9-11-18(15-17)30-6-2/h7-13,15-16,22,27H,5-6,14H2,1-4H3/b23-21-.
What are the key properties of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 423.51 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108621089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).