(4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H19F2NO4S — CID 108588299

IUPAC(4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2cc(F)ccc2F)C1c1cccs1
InChIInChI=1S/C24H19F2NO4S/c1-12-9-13(2)23(31-3)15(10-12)21(28)19-20(18-5-4-8-32-18)27(24(30)22(19)29)17-11-14(25)6-7-16(17)26/h4-11,20,28H,1-3H3/b21-19-
InChIKeyOXHPGSITSQVAGS-VZCXRCSSSA-N
MW455.48 g/mol
LogP5.28
Rot. Bonds4

About (4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108588299) has the molecular formula C24H19F2NO4S and a molecular weight of 455.48 g/mol. Its IUPAC name is (4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108588299
Molecular FormulaC24H19F2NO4S
Molecular Weight455.48 g/mol
Exact Mass455.10
IUPAC Name(4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2cc(F)ccc2F)C1c1cccs1
InChIInChI=1S/C24H19F2NO4S/c1-12-9-13(2)23(31-3)15(10-12)21(28)19-20(18-5-4-8-32-18)27(24(30)22(19)29)17-11-14(25)6-7-16(17)26/h4-11,20,28H,1-3H3/b21-19-
InChIKeyOXHPGSITSQVAGS-VZCXRCSSSA-N
XLogP5.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.28
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)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622043
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586994
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588560
(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588270
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588313
(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623293
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659625
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623413
(4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588386
(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622884
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623414
(4Z)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622835

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108588299) is (4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2cc(F)ccc2F)C1c1cccs1.
What is the InChIKey of (4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is OXHPGSITSQVAGS-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H19F2NO4S/c1-12-9-13(2)23(31-3)15(10-12)21(28)19-20(18-5-4-8-32-18)27(24(30)22(19)29)17-11-14(25)6-7-16(17)26/h4-11,20,28H,1-3H3/b21-19-.
What are the key properties of (4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 455.48 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).