propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

C28H24FNO5 — CID 108678103

IUPACpropan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC(C)C)c3)C2c2ccccc2)ccc1F
InChIInChI=1S/C28H24FNO5/c1-16(2)35-28(34)20-10-7-11-21(15-20)30-24(18-8-5-4-6-9-18)23(26(32)27(30)33)25(31)19-12-13-22(29)17(3)14-19/h4-16,24,31H,1-3H3/b25-23+
InChIKeyJWMWTSCHQFMVSS-WJTDDFOZSA-N
MW473.50 g/mol
LogP5.33
Rot. Bonds5

About propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (PubChem CID 108678103) has the molecular formula C28H24FNO5 and a molecular weight of 473.50 g/mol. Its IUPAC name is propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
PubChem CID108678103
Molecular FormulaC28H24FNO5
Molecular Weight473.50 g/mol
Exact Mass473.16
IUPAC Namepropan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC(C)C)c3)C2c2ccccc2)ccc1F
InChIInChI=1S/C28H24FNO5/c1-16(2)35-28(34)20-10-7-11-21(15-20)30-24(18-8-5-4-6-9-18)23(26(32)27(30)33)25(31)19-12-13-22(29)17(3)14-19/h4-16,24,31H,1-3H3/b25-23+
InChIKeyJWMWTSCHQFMVSS-WJTDDFOZSA-N
XLogP5.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.33
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

propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672449
propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678104
propan-2-yl 3-[(3E)-3-[(3-chlorophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108713929
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108599140
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638625
propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708582
propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673255
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671493
propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674094
(4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679566
propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673258
propan-2-yl 3-[(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672470

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The IUPAC name of propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (CID 108678103) is propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC(C)C)c3)C2c2ccccc2)ccc1F.
What is the InChIKey of propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The InChIKey is JWMWTSCHQFMVSS-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H24FNO5/c1-16(2)35-28(34)20-10-7-11-21(15-20)30-24(18-8-5-4-6-9-18)23(26(32)27(30)33)25(31)19-12-13-22(29)17(3)14-19/h4-16,24,31H,1-3H3/b25-23+.
What are the key properties of propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate has a molecular weight of 473.50 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108678103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).