(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C26H25N3O4 — CID 108627325

IUPAC(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccn3)C2c2ccccn2)cc1
InChIInChI=1S/C26H25N3O4/c1-17(2)16-33-20-11-9-18(10-12-20)24(30)22-23(21-8-4-6-14-28-21)29(26(32)25(22)31)15-19-7-3-5-13-27-19/h3-14,17,23,30H,15-16H2,1-2H3/b24-22-
InChIKeyTYDNXVJQZIHIDA-GYHWCHFESA-N
MW443.50 g/mol
LogP4.13
Rot. Bonds7

About (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108627325) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108627325
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccn3)C2c2ccccn2)cc1
InChIInChI=1S/C26H25N3O4/c1-17(2)16-33-20-11-9-18(10-12-20)24(30)22-23(21-8-4-6-14-28-21)29(26(32)25(22)31)15-19-7-3-5-13-27-19/h3-14,17,23,30H,15-16H2,1-2H3/b24-22-
InChIKeyTYDNXVJQZIHIDA-GYHWCHFESA-N
XLogP4.13
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.13
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)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625151
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626455
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693948
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693933
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624981
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108627288
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623704
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625153
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576535
4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4613316
(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617144
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693932

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108627325) is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccn3)C2c2ccccn2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is TYDNXVJQZIHIDA-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25N3O4/c1-17(2)16-33-20-11-9-18(10-12-20)24(30)22-23(21-8-4-6-14-28-21)29(26(32)25(22)31)15-19-7-3-5-13-27-19/h3-14,17,23,30H,15-16H2,1-2H3/b24-22-.
What are the key properties of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108627325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).