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

C27H25FN2O5 — CID 3789177

IUPAC4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2C(=C(O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C27H25FN2O5/c1-3-14-35-20-7-4-18(5-8-20)24-23(25(31)19-6-9-22(34-2)21(28)15-19)26(32)27(33)30(24)16-17-10-12-29-13-11-17/h4-13,15,24,31H,3,14,16H2,1-2H3
InChIKeyUOOXBTZXSZFIHY-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.64
Rot. Bonds8

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

4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3789177) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID3789177
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2C(=C(O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C27H25FN2O5/c1-3-14-35-20-7-4-18(5-8-20)24-23(25(31)19-6-9-22(34-2)21(28)15-19)26(32)27(33)30(24)16-17-10-12-29-13-11-17/h4-13,15,24,31H,3,14,16H2,1-2H3
InChIKeyUOOXBTZXSZFIHY-UHFFFAOYSA-N
XLogP4.64
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E)-5-(4-butoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6078844
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 74636387
(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6007979
5-(4-butoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3670179
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 73260336
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3808998
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 74635125
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 73259997
(5R)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 27302075
5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3345827
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 73259925
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108581561

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 3789177) is 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2ccncc2)cc1.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is UOOXBTZXSZFIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-3-14-35-20-7-4-18(5-8-20)24-23(25(31)19-6-9-22(34-2)21(28)15-19)26(32)27(33)30(24)16-17-10-12-29-13-11-17/h4-13,15,24,31H,3,14,16H2,1-2H3.
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 476.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3789177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).