4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

C26H22N2O5 — CID 108655473

IUPAC4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccco2)c1
InChIInChI=1S/C26H22N2O5/c1-16(2)15-33-20-6-3-5-18(13-20)24(29)22-23(21-7-4-12-32-21)28(26(31)25(22)30)19-10-8-17(14-27)9-11-19/h3-13,16,23,29H,15H2,1-2H3/b24-22-
InChIKeyYBXZINVTNNVIQL-GYHWCHFESA-N
MW442.47 g/mol
LogP4.81
Rot. Bonds6

About 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108655473) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108655473
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccco2)c1
InChIInChI=1S/C26H22N2O5/c1-16(2)15-33-20-6-3-5-18(13-20)24(29)22-23(21-7-4-12-32-21)28(26(31)25(22)30)19-10-8-17(14-27)9-11-19/h3-13,16,23,29H,15H2,1-2H3/b24-22-
InChIKeyYBXZINVTNNVIQL-GYHWCHFESA-N
XLogP4.81
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.81
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

(4Z)-1-(4-ethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108654343
4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655472
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655474
2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108607654
N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108608002
(4Z)-5-(furan-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108653247
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655496
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108606696
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108657451
(4Z)-1-(4-fluorophenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108653613
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655531
(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108656474

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108655473) is 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is CC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccco2)c1.
What is the InChIKey of 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is YBXZINVTNNVIQL-GYHWCHFESA-N. The full InChI is InChI=1S/C26H22N2O5/c1-16(2)15-33-20-6-3-5-18(13-20)24(29)22-23(21-7-4-12-32-21)28(26(31)25(22)30)19-10-8-17(14-27)9-11-19/h3-13,16,23,29H,15H2,1-2H3/b24-22-.
What are the key properties of 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 442.47 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108655473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).