(4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C28H28FNO6 — CID 44615539

IUPAC(4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(/O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C28H28FNO6/c1-3-4-5-14-35-20-11-8-18(9-12-20)25-24(26(31)19-10-13-23(34-2)22(29)16-19)27(32)28(33)30(25)17-21-7-6-15-36-21/h6-13,15-16,25,31H,3-5,14,17H2,1-2H3/b26-24-
InChIKeyLACXIBCHHHSXBT-LCUIJRPUSA-N
MW493.53 g/mol
LogP5.62
Rot. Bonds10

About (4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 44615539) has the molecular formula C28H28FNO6 and a molecular weight of 493.53 g/mol. Its IUPAC name is (4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
PubChem CID44615539
Molecular FormulaC28H28FNO6
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name(4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(/O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C28H28FNO6/c1-3-4-5-14-35-20-11-8-18(9-12-20)25-24(26(31)19-10-13-23(34-2)22(29)16-19)27(32)28(33)30(25)17-21-7-6-15-36-21/h6-13,15-16,25,31H,3-5,14,17H2,1-2H3/b26-24-
InChIKeyLACXIBCHHHSXBT-LCUIJRPUSA-N
XLogP5.62
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 74635125
4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4524091
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 74635127
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6306521
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 41085291
(4E)-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6170725
(4Z)-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649374
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 74636387
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613422
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 45125268
(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]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 74635137

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 44615539) is (4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(/O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of (4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LACXIBCHHHSXBT-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H28FNO6/c1-3-4-5-14-35-20-11-8-18(9-12-20)25-24(26(31)19-10-13-23(34-2)22(29)16-19)27(32)28(33)30(25)17-21-7-6-15-36-21/h6-13,15-16,25,31H,3-5,14,17H2,1-2H3/b26-24-.
What are the key properties of (4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 493.53 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 44615539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).