(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C21H22FNO5S — CID 108622019

IUPAC(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1/C(=O)C(=O)N(CCOC(C)C)C1c1cccs1
InChIInChI=1S/C21H22FNO5S/c1-12(2)28-9-8-23-18(16-5-4-10-29-16)17(20(25)21(23)26)19(24)14-11-13(22)6-7-15(14)27-3/h4-7,10-12,18,24H,8-9H2,1-3H3/b19-17-
InChIKeyJGOAZZYHPCPNQR-ZPHPHTNESA-N
MW419.47 g/mol
LogP3.74
Rot. Bonds7

About (4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622019) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is (4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108622019
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1/C(=O)C(=O)N(CCOC(C)C)C1c1cccs1
InChIInChI=1S/C21H22FNO5S/c1-12(2)28-9-8-23-18(16-5-4-10-29-16)17(20(25)21(23)26)19(24)14-11-13(22)6-7-15(14)27-3/h4-7,10-12,18,24H,8-9H2,1-3H3/b19-17-
InChIKeyJGOAZZYHPCPNQR-ZPHPHTNESA-N
XLogP3.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 110277003
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640825
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621945
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588545
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624275
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614159
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623980
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621874
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624702
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624398
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650504
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624538

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622019) is (4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(F)cc1/C(O)=C1/C(=O)C(=O)N(CCOC(C)C)C1c1cccs1.
What is the InChIKey of (4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is JGOAZZYHPCPNQR-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-12(2)28-9-8-23-18(16-5-4-10-29-16)17(20(25)21(23)26)19(24)14-11-13(22)6-7-15(14)27-3/h4-7,10-12,18,24H,8-9H2,1-3H3/b19-17-.
What are the key properties of (4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 419.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).