(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C27H27NO4S — CID 108623030

IUPAC(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3)C2c2cccs2)cc1
InChIInChI=1S/C27H27NO4S/c1-3-4-5-16-32-21-14-10-19(11-15-21)25(29)23-24(22-7-6-17-33-22)28(27(31)26(23)30)20-12-8-18(2)9-13-20/h6-15,17,24,29H,3-5,16H2,1-2H3/b25-23-
InChIKeyYPRJLCJAMJQAPT-BZZOAKBMSA-N
MW461.58 g/mol
LogP6.25
Rot. Bonds8

About (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623030) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623030
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3)C2c2cccs2)cc1
InChIInChI=1S/C27H27NO4S/c1-3-4-5-16-32-21-14-10-19(11-15-21)25(29)23-24(22-7-6-17-33-22)28(27(31)26(23)30)20-12-8-18(2)9-13-20/h6-15,17,24,29H,3-5,16H2,1-2H3/b25-23-
InChIKeyYPRJLCJAMJQAPT-BZZOAKBMSA-N
XLogP6.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 56.25
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

(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587024
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587807
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622418
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622151
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622993
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621822
4-[(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671757
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623004
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610641
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687301
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622159
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622325

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623030) is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is YPRJLCJAMJQAPT-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-3-4-5-16-32-21-14-10-19(11-15-21)25(29)23-24(22-7-6-17-33-22)28(27(31)26(23)30)20-12-8-18(2)9-13-20/h6-15,17,24,29H,3-5,16H2,1-2H3/b25-23-.
What are the key properties of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 461.58 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).