propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

C27H23FN2O6 — CID 108672663

IUPACpropyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2ccccn2)cc1
InChIInChI=1S/C27H23FN2O6/c1-3-14-36-27(34)16-7-10-18(11-8-16)30-23(20-6-4-5-13-29-20)22(25(32)26(30)33)24(31)19-15-17(28)9-12-21(19)35-2/h4-13,15,23,31H,3,14H2,1-2H3/b24-22+
InChIKeyWQDBBKJJCKBUNZ-ZNTNEXAZSA-N
MW490.49 g/mol
LogP4.42
Rot. Bonds7

About propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108672663) has the molecular formula C27H23FN2O6 and a molecular weight of 490.49 g/mol. Its IUPAC name is propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
PubChem CID108672663
Molecular FormulaC27H23FN2O6
Molecular Weight490.49 g/mol
Exact Mass490.15
IUPAC Namepropyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2ccccn2)cc1
InChIInChI=1S/C27H23FN2O6/c1-3-14-36-27(34)16-7-10-18(11-8-16)30-23(20-6-4-5-13-29-20)22(25(32)26(30)33)24(31)19-15-17(28)9-12-21(19)35-2/h4-13,15,23,31H,3,14H2,1-2H3/b24-22+
InChIKeyWQDBBKJJCKBUNZ-ZNTNEXAZSA-N
XLogP4.42
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

propyl 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672585
propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672644
propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672613
propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672492
propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672618
propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672535
ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685160
propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672573
propyl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672583
propan-2-yl 3-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672489
propyl 3-[(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672572
propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672335

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (CID 108672663) is propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2ccccn2)cc1.
What is the InChIKey of propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The InChIKey is WQDBBKJJCKBUNZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H23FN2O6/c1-3-14-36-27(34)16-7-10-18(11-8-16)30-23(20-6-4-5-13-29-20)22(25(32)26(30)33)24(31)19-15-17(28)9-12-21(19)35-2/h4-13,15,23,31H,3,14H2,1-2H3/b24-22+.
What are the key properties of propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 490.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108672663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).