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

C27H25N3O6 — CID 108694026

IUPAC(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1cccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C27H25N3O6/c1-17(2)16-36-22-10-4-7-19(13-22)24-23(25(31)20-8-3-9-21(12-20)30(34)35)26(32)27(33)29(24)15-18-6-5-11-28-14-18/h3-14,17,24,31H,15-16H2,1-2H3/b25-23-
InChIKeyRZMRVBBONRURKU-BZZOAKBMSA-N
MW487.51 g/mol
LogP4.65
Rot. Bonds8

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

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108694026) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108694026
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1cccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C27H25N3O6/c1-17(2)16-36-22-10-4-7-19(13-22)24-23(25(31)20-8-3-9-21(12-20)30(34)35)26(32)27(33)29(24)15-18-6-5-11-28-14-18/h3-14,17,24,31H,15-16H2,1-2H3/b25-23-
InChIKeyRZMRVBBONRURKU-BZZOAKBMSA-N
XLogP4.65
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108712308
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3304777
4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2879536
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108693993
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592228
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3299881
(5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40909820
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2938277
4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4613316
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288253
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108694060
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3702877

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108694026) is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CC(C)COc1cccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is RZMRVBBONRURKU-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-17(2)16-36-22-10-4-7-19(13-22)24-23(25(31)20-8-3-9-21(12-20)30(34)35)26(32)27(33)29(24)15-18-6-5-11-28-14-18/h3-14,17,24,31H,15-16H2,1-2H3/b25-23-.
What are the key properties of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 487.51 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108694026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).