(4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C24H26FNO4 — CID 108621031

IUPAC(4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)cc2)C1c1ccccc1OC(C)C
InChIInChI=1S/C24H26FNO4/c1-4-5-14-26-21(18-8-6-7-9-19(18)30-15(2)3)20(23(28)24(26)29)22(27)16-10-12-17(25)13-11-16/h6-13,15,21,27H,4-5,14H2,1-3H3/b22-20-
InChIKeyZZJUCKHEGVKFAZ-XDOYNYLZSA-N
MW411.47 g/mol
LogP4.83
Rot. Bonds7

About (4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108621031) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108621031
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name(4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)cc2)C1c1ccccc1OC(C)C
InChIInChI=1S/C24H26FNO4/c1-4-5-14-26-21(18-8-6-7-9-19(18)30-15(2)3)20(23(28)24(26)29)22(27)16-10-12-17(25)13-11-16/h6-13,15,21,27H,4-5,14H2,1-3H3/b22-20-
InChIKeyZZJUCKHEGVKFAZ-XDOYNYLZSA-N
XLogP4.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621038
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108614986
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621120
(4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652116
(4Z)-1-butyl-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621006
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621114
1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 3588721
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621112
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621139
(4E)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621029
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614613
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614815

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108621031) is (4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)cc2)C1c1ccccc1OC(C)C.
What is the InChIKey of (4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZZJUCKHEGVKFAZ-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-4-5-14-26-21(18-8-6-7-9-19(18)30-15(2)3)20(23(28)24(26)29)22(27)16-10-12-17(25)13-11-16/h6-13,15,21,27H,4-5,14H2,1-3H3/b22-20-.
What are the key properties of (4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 411.47 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108621031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).