(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

C25H27N3O5 — CID 108581634

IUPAC(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCN(C)c1ccc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C25H27N3O5/c1-26(2)18-12-8-16(9-13-18)22-21(23(29)17-10-14-20(15-11-17)28(32)33)24(30)25(31)27(22)19-6-4-3-5-7-19/h8-15,19,22,29H,3-7H2,1-2H3/b23-21-
InChIKeyLOPPNEVYKSBOKV-LNVKXUELSA-N
MW449.51 g/mol
LogP4.42
Rot. Bonds5

About (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108581634) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108581634
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCN(C)c1ccc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C25H27N3O5/c1-26(2)18-12-8-16(9-13-18)22-21(23(29)17-10-14-20(15-11-17)28(32)33)24(30)25(31)27(22)19-6-4-3-5-7-19/h8-15,19,22,29H,3-7H2,1-2H3/b23-21-
InChIKeyLOPPNEVYKSBOKV-LNVKXUELSA-N
XLogP4.42
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.42
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(4Z)-5-(4-chlorophenyl)-1-cyclopentyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108641737
(4Z)-1-cyclopentyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613009
(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108581645
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108581604
(4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108581718
(4Z)-1-cyclopentyl-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108616069
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640166
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613030
(4Z)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108581317
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617375
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-cyclopentyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108616066
(4Z)-1-cyclohexyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640181

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108581634) is (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is CN(C)c1ccc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is LOPPNEVYKSBOKV-LNVKXUELSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-26(2)18-12-8-16(9-13-18)22-21(23(29)17-10-14-20(15-11-17)28(32)33)24(30)25(31)27(22)19-6-4-3-5-7-19/h8-15,19,22,29H,3-7H2,1-2H3/b23-21-.
What are the key properties of (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 449.51 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108581634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).