(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C27H27N3O4 — CID 108698814

IUPAC(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccncc3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C27H27N3O4/c1-4-29(5-2)20-9-11-21(12-10-20)30-24(19-7-6-8-22(17-19)34-3)23(26(32)27(30)33)25(31)18-13-15-28-16-14-18/h6-17,24,31H,4-5H2,1-3H3/b25-23-
InChIKeyQKZJGHFGTUREAB-BZZOAKBMSA-N
MW457.53 g/mol
LogP4.56
Rot. Bonds7

About (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698814) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108698814
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccncc3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C27H27N3O4/c1-4-29(5-2)20-9-11-21(12-10-20)30-24(19-7-6-8-22(17-19)34-3)23(26(32)27(30)33)25(31)18-13-15-28-16-14-18/h6-17,24,31H,4-5H2,1-3H3/b25-23-
InChIKeyQKZJGHFGTUREAB-BZZOAKBMSA-N
XLogP4.56
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698821
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698774
(4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710691
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671227
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698843
(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684601
4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 2881785
(4Z)-1-[4-(diethylamino)phenyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669911
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710320
(4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108709824
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108675942
(4Z)-1-[4-(diethylamino)phenyl]-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108681442

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698814) is (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccncc3)C2c2cccc(OC)c2)cc1.
What is the InChIKey of (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QKZJGHFGTUREAB-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-4-29(5-2)20-9-11-21(12-10-20)30-24(19-7-6-8-22(17-19)34-3)23(26(32)27(30)33)25(31)18-13-15-28-16-14-18/h6-17,24,31H,4-5H2,1-3H3/b25-23-.
What are the key properties of (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).