(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C32H36N2O4 — CID 108711008

IUPAC(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(\O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2ccc(C)cc2C)cc1
InChIInChI=1S/C32H36N2O4/c1-7-33(8-2)25-15-13-23(14-16-25)29-28(30(35)24-10-9-11-26(19-24)38-20(3)4)31(36)32(37)34(29)27-17-12-21(5)18-22(27)6/h9-20,29,35H,7-8H2,1-6H3/b30-28+
InChIKeyVIIMMHCZKSPIJJ-SJCQXOIGSA-N
MW512.65 g/mol
LogP6.56
Rot. Bonds8

About (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711008) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108711008
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(\O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2ccc(C)cc2C)cc1
InChIInChI=1S/C32H36N2O4/c1-7-33(8-2)25-15-13-23(14-16-25)29-28(30(35)24-10-9-11-26(19-24)38-20(3)4)31(36)32(37)34(29)27-17-12-21(5)18-22(27)6/h9-20,29,35H,7-8H2,1-6H3/b30-28+
InChIKeyVIIMMHCZKSPIJJ-SJCQXOIGSA-N
XLogP6.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108668857
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639536
(4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711026
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108583516
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619119
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione
CID 108711002
(4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione
CID 108711064
(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584645
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633725
(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711011
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione
CID 108711077
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630412

Frequently Asked Questions

What is the IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108711008) is (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2ccc(C)cc2C)cc1.
What is the InChIKey of (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is VIIMMHCZKSPIJJ-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-7-33(8-2)25-15-13-23(14-16-25)29-28(30(35)24-10-9-11-26(19-24)38-20(3)4)31(36)32(37)34(29)27-17-12-21(5)18-22(27)6/h9-20,29,35H,7-8H2,1-6H3/b30-28+.
What are the key properties of (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 512.65 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).