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

C26H23ClFNO5 — CID 108607211

IUPAC(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(Cl)c2)C1c1ccco1
InChIInChI=1S/C26H23ClFNO5/c1-26(2,3)14-7-10-19(33-4)16(12-14)23(30)21-22(20-6-5-11-34-20)29(25(32)24(21)31)15-8-9-18(28)17(27)13-15/h5-13,22,30H,1-4H3/b23-21+
InChIKeyMPZQOEJJIUNKKR-XTQSDGFTSA-N
MW483.92 g/mol
LogP6.00
Rot. Bonds4

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108607211) has the molecular formula C26H23ClFNO5 and a molecular weight of 483.92 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108607211
Molecular FormulaC26H23ClFNO5
Molecular Weight483.92 g/mol
Exact Mass483.12
IUPAC Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(Cl)c2)C1c1ccco1
InChIInChI=1S/C26H23ClFNO5/c1-26(2,3)14-7-10-19(33-4)16(12-14)23(30)21-22(20-6-5-11-34-20)29(25(32)24(21)31)15-8-9-18(28)17(27)13-15/h5-13,22,30H,1-4H3/b23-21+
InChIKeyMPZQOEJJIUNKKR-XTQSDGFTSA-N
XLogP6.00
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 56.00
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-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653551
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione
CID 108717728
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653290
(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654728
2-[4-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108607645
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108607163
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108717721
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679186
(4Z)-1-(4-tert-butylphenyl)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606942
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602883
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654611
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108652682

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108607211) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(Cl)c2)C1c1ccco1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is MPZQOEJJIUNKKR-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H23ClFNO5/c1-26(2,3)14-7-10-19(33-4)16(12-14)23(30)21-22(20-6-5-11-34-20)29(25(32)24(21)31)15-8-9-18(28)17(27)13-15/h5-13,22,30H,1-4H3/b23-21+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 483.92 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108607211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).