(4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione

C30H33N3O4 — CID 108668487

IUPAC(4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C30H33N3O4/c1-18-17-25(37-7)19(2)16-24(18)28(34)26-27(20-8-10-21(11-9-20)31(3)4)33(30(36)29(26)35)23-14-12-22(13-15-23)32(5)6/h8-17,27,34H,1-7H3/b28-26+
InChIKeyXBBYEGYMYUNTTK-BYCLXTJYSA-N
MW499.61 g/mol
LogP5.07
Rot. Bonds6

About (4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108668487) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108668487
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name(4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C30H33N3O4/c1-18-17-25(37-7)19(2)16-24(18)28(34)26-27(20-8-10-21(11-9-20)31(3)4)33(30(36)29(26)35)23-14-12-22(13-15-23)32(5)6/h8-17,27,34H,1-7H3/b28-26+
InChIKeyXBBYEGYMYUNTTK-BYCLXTJYSA-N
XLogP5.07
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.07
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

(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108706610
(4E)-1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108668574
(4E)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108668400
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638913
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597869
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108687412
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581036
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665978
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581058
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581061
4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678483
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593053

Frequently Asked Questions

What is the IUPAC name of (4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108668487) is (4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccc(N(C)C)cc2)cc1C.
What is the InChIKey of (4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is XBBYEGYMYUNTTK-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-18-17-25(37-7)19(2)16-24(18)28(34)26-27(20-8-10-21(11-9-20)31(3)4)33(30(36)29(26)35)23-14-12-22(13-15-23)32(5)6/h8-17,27,34H,1-7H3/b28-26+.
What are the key properties of (4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 499.61 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108668487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).