(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C25H28FNO5 — CID 108644450

IUPAC(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1ccccc1F
InChIInChI=1S/C25H28FNO5/c1-15(2)31-13-12-27-22(19-10-5-6-11-20(19)26)21(24(29)25(27)30)23(28)17-8-7-9-18(14-17)32-16(3)4/h5-11,14-16,22,28H,12-13H2,1-4H3/b23-21-
InChIKeyYXCUIUCJMDWQDG-LNVKXUELSA-N
MW441.50 g/mol
LogP4.46
Rot. Bonds8

About (4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108644450) has the molecular formula C25H28FNO5 and a molecular weight of 441.50 g/mol. Its IUPAC name is (4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108644450
Molecular FormulaC25H28FNO5
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1ccccc1F
InChIInChI=1S/C25H28FNO5/c1-15(2)31-13-12-27-22(19-10-5-6-11-20(19)26)21(24(29)25(27)30)23(28)17-8-7-9-18(14-17)32-16(3)4/h5-11,14-16,22,28H,12-13H2,1-4H3/b23-21-
InChIKeyYXCUIUCJMDWQDG-LNVKXUELSA-N
XLogP4.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.46
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

(4Z)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644449
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644501
(4Z)-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108645211
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644439
(4E)-5-(2-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644474
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108650522
5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631613
(4Z)-1-butyl-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108637409
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108603181
(5S)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1323562
(4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645801
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635156

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108644450) is (4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC(C)C)c2)C1c1ccccc1F.
What is the InChIKey of (4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is YXCUIUCJMDWQDG-LNVKXUELSA-N. The full InChI is InChI=1S/C25H28FNO5/c1-15(2)31-13-12-27-22(19-10-5-6-11-20(19)26)21(24(29)25(27)30)23(28)17-8-7-9-18(14-17)32-16(3)4/h5-11,14-16,22,28H,12-13H2,1-4H3/b23-21-.
What are the key properties of (4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 441.50 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108644450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).