(4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione

C31H34N2O4 — CID 108710130

IUPAC(4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC)cc3C)C(=O)C(=O)N2c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C31H34N2O4/c1-7-32(8-2)23-11-9-22(10-12-23)28-27(29(34)26-14-13-25(37-6)18-21(26)5)30(35)31(36)33(28)24-16-19(3)15-20(4)17-24/h9-18,28,34H,7-8H2,1-6H3/b29-27-
InChIKeyIUSVTMRDPACBSB-OHYPFYFLSA-N
MW498.62 g/mol
LogP6.09
Rot. Bonds7

About (4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108710130) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108710130
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name(4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC)cc3C)C(=O)C(=O)N2c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C31H34N2O4/c1-7-32(8-2)23-11-9-22(10-12-23)28-27(29(34)26-14-13-25(37-6)18-21(26)5)30(35)31(36)33(28)24-16-19(3)15-20(4)17-24/h9-18,28,34H,7-8H2,1-6H3/b29-27-
InChIKeyIUSVTMRDPACBSB-OHYPFYFLSA-N
XLogP6.09
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.09
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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione
CID 108710176
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione
CID 108710142
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108576160
(4Z)-1-[4-(diethylamino)phenyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705600
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697236
(4Z)-1-[4-(diethylamino)phenyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669911
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575565
(4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710665
(4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658133
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688035
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710336
(4E)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710056

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108710130) is (4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC)cc3C)C(=O)C(=O)N2c2cc(C)cc(C)c2)cc1.
What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is IUSVTMRDPACBSB-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-7-32(8-2)23-11-9-22(10-12-23)28-27(29(34)26-14-13-25(37-6)18-21(26)5)30(35)31(36)33(28)24-16-19(3)15-20(4)17-24/h9-18,28,34H,7-8H2,1-6H3/b29-27-.
What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 498.62 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108710130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).