5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione

C29H25ClFNO5 — CID 172809942

IUPAC5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCOCC2)C(c2ccc(Cl)cc2)C1=C(O)c1cc(F)ccc1OCc1ccccc1
InChIInChI=1S/C29H25ClFNO5/c30-20-8-6-19(7-9-20)26-25(28(34)29(35)32(26)22-12-14-36-15-13-22)27(33)23-16-21(31)10-11-24(23)37-17-18-4-2-1-3-5-18/h1-11,16,22,26,33H,12-15,17H2
InChIKeyGOXFSTFRDDULFA-UHFFFAOYSA-N
MW521.97 g/mol
LogP5.66
Rot. Bonds6

About 5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione

5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione (PubChem CID 172809942) has the molecular formula C29H25ClFNO5 and a molecular weight of 521.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione
PubChem CID172809942
Molecular FormulaC29H25ClFNO5
Molecular Weight521.97 g/mol
Exact Mass521.14
IUPAC Name5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCOCC2)C(c2ccc(Cl)cc2)C1=C(O)c1cc(F)ccc1OCc1ccccc1
InChIInChI=1S/C29H25ClFNO5/c30-20-8-6-19(7-9-20)26-25(28(34)29(35)32(26)22-12-14-36-15-13-22)27(33)23-16-21(31)10-11-24(23)37-17-18-4-2-1-3-5-18/h1-11,16,22,26,33H,12-15,17H2
InChIKeyGOXFSTFRDDULFA-UHFFFAOYSA-N
XLogP5.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.97
LogP ≤ 55.66
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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione
CID 108600444
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108618059
(4Z)-1-cyclopentyl-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644169
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643036
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108695007
(4E)-1-cyclohexyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614569
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648823
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639763
(4E)-5-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600441
(4E)-5-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277350
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98316433
(4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108645575

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione (CID 172809942) is 5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(C2CCOCC2)C(c2ccc(Cl)cc2)C1=C(O)c1cc(F)ccc1OCc1ccccc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione?
The InChIKey is GOXFSTFRDDULFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFNO5/c30-20-8-6-19(7-9-20)26-25(28(34)29(35)32(26)22-12-14-36-15-13-22)27(33)23-16-21(31)10-11-24(23)37-17-18-4-2-1-3-5-18/h1-11,16,22,26,33H,12-15,17H2.
What are the key properties of 5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione?
5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione has a molecular weight of 521.97 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[(5-fluoro-2-phenylmethoxyphenyl)-hydroxymethylidene]-1-(oxan-4-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 172809942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).