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

C33H38N2O4 — CID 108669674

IUPAC(4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C33H38N2O4/c1-5-8-9-21-39-28-19-15-25(16-20-28)31(36)29-30(24-13-17-26(18-14-24)34(6-2)7-3)35(33(38)32(29)37)27-12-10-11-23(4)22-27/h10-20,22,30,36H,5-9,21H2,1-4H3/b31-29+
InChIKeyIPPDITMFEFTWRK-OWWNRXNESA-N
MW526.68 g/mol
LogP7.04
Rot. Bonds11

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

(4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108669674) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is (4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108669674
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name(4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C33H38N2O4/c1-5-8-9-21-39-28-19-15-25(16-20-28)31(36)29-30(24-13-17-26(18-14-24)34(6-2)7-3)35(33(38)32(29)37)27-12-10-11-23(4)22-27/h10-20,22,30,36H,5-9,21H2,1-4H3/b31-29+
InChIKeyIPPDITMFEFTWRK-OWWNRXNESA-N
XLogP7.04
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594850
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671847
(4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710521
(4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108709912
(4Z)-1-[4-(diethylamino)phenyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108705624
(4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669647
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681480
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108581001
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618717
methyl 3-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108706233
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594808
(4E)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108668890

Frequently Asked Questions

What is the IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108669674) is (4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of (4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is IPPDITMFEFTWRK-OWWNRXNESA-N. The full InChI is InChI=1S/C33H38N2O4/c1-5-8-9-21-39-28-19-15-25(16-20-28)31(36)29-30(24-13-17-26(18-14-24)34(6-2)7-3)35(33(38)32(29)37)27-12-10-11-23(4)22-27/h10-20,22,30,36H,5-9,21H2,1-4H3/b31-29+.
What are the key properties of (4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 526.68 g/mol, XLogP of 7.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108669674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).