(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C29H30N2O4 — CID 108684601

IUPAC(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)C2c2ccccc2C)cc1
InChIInChI=1S/C29H30N2O4/c1-5-30(6-2)21-14-16-22(17-15-21)31-26(24-13-8-7-10-19(24)3)25(28(33)29(31)34)27(32)20-11-9-12-23(18-20)35-4/h7-18,26,32H,5-6H2,1-4H3/b27-25+
InChIKeyWMCAIOPTTXEMSM-IMVLJIQESA-N
MW470.57 g/mol
LogP5.48
Rot. Bonds7

About (4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108684601) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108684601
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)C2c2ccccc2C)cc1
InChIInChI=1S/C29H30N2O4/c1-5-30(6-2)21-14-16-22(17-15-21)31-26(24-13-8-7-10-19(24)3)25(28(33)29(31)34)27(32)20-11-9-12-23(18-20)35-4/h7-18,26,32H,5-6H2,1-4H3/b27-25+
InChIKeyWMCAIOPTTXEMSM-IMVLJIQESA-N
XLogP5.48
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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'}

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Related Compounds

(4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710691
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684559
(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684621
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650641
(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684624
(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684604
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698821
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606544
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606089
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698814
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651042
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684633

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108684601) is (4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)C2c2ccccc2C)cc1.
What is the InChIKey of (4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is WMCAIOPTTXEMSM-IMVLJIQESA-N. The full InChI is InChI=1S/C29H30N2O4/c1-5-30(6-2)21-14-16-22(17-15-21)31-26(24-13-8-7-10-19(24)3)25(28(33)29(31)34)27(32)20-11-9-12-23(18-20)35-4/h7-18,26,32H,5-6H2,1-4H3/b27-25+.
What are the key properties of (4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 470.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).