4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C27H25FN2O4 — CID 3808998

IUPAC4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(C(C)C)cc2)cc1F
InChIInChI=1S/C27H25FN2O4/c1-16(2)18-4-6-19(7-5-18)24-23(25(31)20-8-9-22(34-3)21(28)14-20)26(32)27(33)30(24)15-17-10-12-29-13-11-17/h4-14,16,24,31H,15H2,1-3H3
InChIKeyFZHNLTTZFORXGB-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.97
Rot. Bonds6

About 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3808998) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID3808998
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(C(C)C)cc2)cc1F
InChIInChI=1S/C27H25FN2O4/c1-16(2)18-4-6-19(7-5-18)24-23(25(31)20-8-9-22(34-3)21(28)14-20)26(32)27(33)30(24)15-17-10-12-29-13-11-17/h4-14,16,24,31H,15H2,1-3H3
InChIKeyFZHNLTTZFORXGB-UHFFFAOYSA-N
XLogP4.97
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.97
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

4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3789177
(4E)-5-(4-butoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6078844
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 1319578
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 73259997
(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6007979
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108642960
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108602375
(5R)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 27302075
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 74636387
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3340489
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108602313
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108602275

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 3808998) is 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(C(C)C)cc2)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is FZHNLTTZFORXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-16(2)18-4-6-19(7-5-18)24-23(25(31)20-8-9-22(34-3)21(28)14-20)26(32)27(33)30(24)15-17-10-12-29-13-11-17/h4-14,16,24,31H,15H2,1-3H3.
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 460.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3808998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).