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

C23H17ClFNO5 — CID 108645198

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccco2)C1c1ccccc1F
InChIInChI=1S/C23H17ClFNO5/c1-30-18-9-8-13(24)11-16(18)21(27)19-20(15-6-2-3-7-17(15)25)26(23(29)22(19)28)12-14-5-4-10-31-14/h2-11,20,27H,12H2,1H3/b21-19+
InChIKeyBOTVFIXUXDTUPP-XUTLUUPISA-N
MW441.84 g/mol
LogP4.70
Rot. Bonds5

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108645198) has the molecular formula C23H17ClFNO5 and a molecular weight of 441.84 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108645198
Molecular FormulaC23H17ClFNO5
Molecular Weight441.84 g/mol
Exact Mass441.08
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccco2)C1c1ccccc1F
InChIInChI=1S/C23H17ClFNO5/c1-30-18-9-8-13(24)11-16(18)21(27)19-20(15-6-2-3-7-17(15)25)26(23(29)22(19)28)12-14-5-4-10-31-14/h2-11,20,27H,12H2,1H3/b21-19+
InChIKeyBOTVFIXUXDTUPP-XUTLUUPISA-N
XLogP4.70
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 54.70
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]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639855
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 7465021
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 3798708
(5R)-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1277127
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645120
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644868
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614483
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642730
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680566
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614480
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655994
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614414

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108645198) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccco2)C1c1ccccc1F.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is BOTVFIXUXDTUPP-XUTLUUPISA-N. The full InChI is InChI=1S/C23H17ClFNO5/c1-30-18-9-8-13(24)11-16(18)21(27)19-20(15-6-2-3-7-17(15)25)26(23(29)22(19)28)12-14-5-4-10-31-14/h2-11,20,27H,12H2,1H3/b21-19+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 441.84 g/mol, XLogP of 4.70, 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-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108645198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).