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

C27H33NO5 — CID 108636266

IUPAC(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C27H33NO5/c1-5-7-17-32-21-12-8-19(9-13-21)24-23(26(30)27(31)28(24)16-6-2)25(29)20-10-14-22(15-11-20)33-18(3)4/h8-15,18,24,29H,5-7,16-17H2,1-4H3/b25-23-
InChIKeySDVWSDKMOGJKGF-BZZOAKBMSA-N
MW451.56 g/mol
LogP5.48
Rot. Bonds10

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

(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108636266) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
PubChem CID108636266
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C27H33NO5/c1-5-7-17-32-21-12-8-19(9-13-21)24-23(26(30)27(31)28(24)16-6-2)25(29)20-10-14-22(15-11-20)33-18(3)4/h8-15,18,24,29H,5-7,16-17H2,1-4H3/b25-23-
InChIKeySDVWSDKMOGJKGF-BZZOAKBMSA-N
XLogP5.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6135826
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621378
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 3751758
(4Z)-5-(4-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108636257
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635752
(4E,5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 40916940
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 6077508
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 40977379
(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28747956
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108615880
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108643416
1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3850497

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione (CID 108636266) is (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCC)cc1.
What is the InChIKey of (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The InChIKey is SDVWSDKMOGJKGF-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H33NO5/c1-5-7-17-32-21-12-8-19(9-13-21)24-23(26(30)27(31)28(24)16-6-2)25(29)20-10-14-22(15-11-20)33-18(3)4/h8-15,18,24,29H,5-7,16-17H2,1-4H3/b25-23-.
What are the key properties of (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 451.56 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108636266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).