(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione

C31H34N2O5 — CID 108710884

IUPAC(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(N(CC)CC)cc2)cc1C
InChIInChI=1S/C31H34N2O5/c1-6-32(7-2)23-16-13-21(14-17-23)28-27(29(34)22-15-18-25(38-8-3)20(4)19-22)30(35)31(36)33(28)24-11-9-10-12-26(24)37-5/h9-19,28,34H,6-8H2,1-5H3/b29-27-
InChIKeyPUARIUACUQCHME-OHYPFYFLSA-N
MW514.62 g/mol
LogP5.87
Rot. Bonds9

About (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108710884) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108710884
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(N(CC)CC)cc2)cc1C
InChIInChI=1S/C31H34N2O5/c1-6-32(7-2)23-16-13-21(14-17-23)28-27(29(34)22-15-18-25(38-8-3)20(4)19-22)30(35)31(36)33(28)24-11-9-10-12-26(24)37-5/h9-19,28,34H,6-8H2,1-5H3/b29-27-
InChIKeyPUARIUACUQCHME-OHYPFYFLSA-N
XLogP5.87
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710854
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704424
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108642608
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710847
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione
CID 108710970
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697236
(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711149
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639240
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710868
(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-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108669780
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione
CID 108711002

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108710884) is (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(N(CC)CC)cc2)cc1C.
What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PUARIUACUQCHME-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-6-32(7-2)23-16-13-21(14-17-23)28-27(29(34)22-15-18-25(38-8-3)20(4)19-22)30(35)31(36)33(28)24-11-9-10-12-26(24)37-5/h9-19,28,34H,6-8H2,1-5H3/b29-27-.
What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 514.62 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108710884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).