(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C23H21ClFNO5 — CID 108642629

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CC2CCCO2)C1c1ccc(F)cc1
InChIInChI=1S/C23H21ClFNO5/c1-30-18-9-6-14(24)11-17(18)21(27)19-20(13-4-7-15(25)8-5-13)26(23(29)22(19)28)12-16-3-2-10-31-16/h4-9,11,16,20,27H,2-3,10,12H2,1H3/b21-19+
InChIKeyXLIUWJWZMDCOCM-XUTLUUPISA-N
MW445.87 g/mol
LogP4.09
Rot. Bonds5

About (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108642629) has the molecular formula C23H21ClFNO5 and a molecular weight of 445.87 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108642629
Molecular FormulaC23H21ClFNO5
Molecular Weight445.87 g/mol
Exact Mass445.11
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CC2CCCO2)C1c1ccc(F)cc1
InChIInChI=1S/C23H21ClFNO5/c1-30-18-9-6-14(24)11-17(18)21(27)19-20(13-4-7-15(25)8-5-13)26(23(29)22(19)28)12-16-3-2-10-31-16/h4-9,11,16,20,27H,2-3,10,12H2,1H3/b21-19+
InChIKeyXLIUWJWZMDCOCM-XUTLUUPISA-N
XLogP4.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.09
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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645120
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642702
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600208
(4E)-5-[4-(diethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690849
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642648
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 41034260
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600143
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 11841988
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98387133
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1080378
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642669
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1295636

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108642629) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CC2CCCO2)C1c1ccc(F)cc1.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is XLIUWJWZMDCOCM-XUTLUUPISA-N. The full InChI is InChI=1S/C23H21ClFNO5/c1-30-18-9-6-14(24)11-17(18)21(27)19-20(13-4-7-15(25)8-5-13)26(23(29)22(19)28)12-16-3-2-10-31-16/h4-9,11,16,20,27H,2-3,10,12H2,1H3/b21-19+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 445.87 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108642629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).