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

C26H24ClNO4S — CID 108587807

IUPAC(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cccs2)cc1
InChIInChI=1S/C26H24ClNO4S/c1-2-3-4-14-32-20-12-10-17(11-13-20)24(29)22-23(21-9-6-15-33-21)28(26(31)25(22)30)19-8-5-7-18(27)16-19/h5-13,15-16,23,29H,2-4,14H2,1H3/b24-22-
InChIKeyUTVALQITHANAPE-GYHWCHFESA-N
MW482.00 g/mol
LogP6.60
Rot. Bonds8

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

(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587807) has the molecular formula C26H24ClNO4S and a molecular weight of 482.00 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587807
Molecular FormulaC26H24ClNO4S
Molecular Weight482.00 g/mol
Exact Mass481.11
IUPAC Name(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cccs2)cc1
InChIInChI=1S/C26H24ClNO4S/c1-2-3-4-14-32-20-12-10-17(11-13-20)24(29)22-23(21-9-6-15-33-21)28(26(31)25(22)30)19-8-5-7-18(27)16-19/h5-13,15-16,23,29H,2-4,14H2,1H3/b24-22-
InChIKeyUTVALQITHANAPE-GYHWCHFESA-N
XLogP6.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 56.60
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)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623030
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587024
(4E)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601306
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587617
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639053
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633411
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586922
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621822
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587764
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626367
(4E)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610641

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587807) is (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is UTVALQITHANAPE-GYHWCHFESA-N. The full InChI is InChI=1S/C26H24ClNO4S/c1-2-3-4-14-32-20-12-10-17(11-13-20)24(29)22-23(21-9-6-15-33-21)28(26(31)25(22)30)19-8-5-7-18(27)16-19/h5-13,15-16,23,29H,2-4,14H2,1H3/b24-22-.
What are the key properties of (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 482.00 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).