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

C25H29N3O4 — CID 108690807

IUPAC(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccncc3)C(=O)C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C25H29N3O4/c1-3-27(4-2)19-9-7-17(8-10-19)22-21(23(29)18-11-13-26-14-12-18)24(30)25(31)28(22)16-20-6-5-15-32-20/h7-14,20,22,29H,3-6,15-16H2,1-2H3/b23-21-
InChIKeyJIVLOTPOSIBPHL-LNVKXUELSA-N
MW435.52 g/mol
LogP3.53
Rot. Bonds7

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

(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108690807) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108690807
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccncc3)C(=O)C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C25H29N3O4/c1-3-27(4-2)19-9-7-17(8-10-19)22-21(23(29)18-11-13-26-14-12-18)24(30)25(31)28(22)16-20-6-5-15-32-20/h7-14,20,22,29H,3-6,15-16H2,1-2H3/b23-21-
InChIKeyJIVLOTPOSIBPHL-LNVKXUELSA-N
XLogP3.53
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690819
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690775
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690808
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634188
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634193
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690800
(4E)-5-[4-(diethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690849
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 5345154
4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 2878236
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 5442833
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642669
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634152

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108690807) is (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccncc3)C(=O)C(=O)N2CC2CCCO2)cc1.
What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is JIVLOTPOSIBPHL-LNVKXUELSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-27(4-2)19-9-7-17(8-10-19)22-21(23(29)18-11-13-26-14-12-18)24(30)25(31)28(22)16-20-6-5-15-32-20/h7-14,20,22,29H,3-6,15-16H2,1-2H3/b23-21-.
What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 435.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108690807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).