(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione

C26H31NO6 — CID 108664963

IUPAC(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1cccc(OCCCO)c1
InChIInChI=1S/C26H31NO6/c1-4-12-27-23(18-8-5-10-20(15-18)32-14-7-13-28)22(25(30)26(27)31)24(29)19-9-6-11-21(16-19)33-17(2)3/h5-6,8-11,15-17,23,28-29H,4,7,12-14H2,1-3H3/b24-22-
InChIKeyQMIAGRAXTKWEGQ-GYHWCHFESA-N
MW453.54 g/mol
LogP4.07
Rot. Bonds10

About (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione (PubChem CID 108664963) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
PubChem CID108664963
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1cccc(OCCCO)c1
InChIInChI=1S/C26H31NO6/c1-4-12-27-23(18-8-5-10-20(15-18)32-14-7-13-28)22(25(30)26(27)31)24(29)19-9-6-11-21(16-19)33-17(2)3/h5-6,8-11,15-17,23,28-29H,4,7,12-14H2,1-3H3/b24-22-
InChIKeyQMIAGRAXTKWEGQ-GYHWCHFESA-N
XLogP4.07
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621644
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664456
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664490
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698965
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108644202
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621640
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612814
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613074
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108699919
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28801654
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664906
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586589

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione (CID 108664963) is (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1cccc(OCCCO)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?
The InChIKey is QMIAGRAXTKWEGQ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H31NO6/c1-4-12-27-23(18-8-5-10-20(15-18)32-14-7-13-28)22(25(30)26(27)31)24(29)19-9-6-11-21(16-19)33-17(2)3/h5-6,8-11,15-17,23,28-29H,4,7,12-14H2,1-3H3/b24-22-.
What are the key properties of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione has a molecular weight of 453.54 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108664963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).