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

C27H26N4O5 — CID 108691062

IUPAC(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C27H26N4O5/c1-3-29(4-2)21-9-5-19(6-10-21)24-23(25(32)20-7-11-22(12-8-20)31(35)36)26(33)27(34)30(24)17-18-13-15-28-16-14-18/h5-16,24,32H,3-4,17H2,1-2H3/b25-23-
InChIKeyAHBXTHKBIGSGDK-BZZOAKBMSA-N
MW486.53 g/mol
LogP4.46
Rot. Bonds8

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

(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108691062) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108691062
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C27H26N4O5/c1-3-29(4-2)21-9-5-19(6-10-21)24-23(25(32)20-7-11-22(12-8-20)31(35)36)26(33)27(34)30(24)17-18-13-15-28-16-14-18/h5-16,24,32H,3-4,17H2,1-2H3/b25-23-
InChIKeyAHBXTHKBIGSGDK-BZZOAKBMSA-N
XLogP4.46
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 45125274
4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3475593
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108581539
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108691059
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108691098
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108690982
(5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1122834
1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2889339
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600396
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108617278
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634730
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634347

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108691062) is (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2Cc2ccncc2)cc1.
What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is AHBXTHKBIGSGDK-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-3-29(4-2)21-9-5-19(6-10-21)24-23(25(32)20-7-11-22(12-8-20)31(35)36)26(33)27(34)30(24)17-18-13-15-28-16-14-18/h5-16,24,32H,3-4,17H2,1-2H3/b25-23-.
What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 486.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108691062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).