(4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C27H33BrN2O4 — CID 18812028

IUPAC(4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)C1c1cccc(Br)c1
InChIInChI=1S/C27H33BrN2O4/c1-5-29(6-2)14-15-30-24(20-8-7-9-21(28)16-20)23(26(32)27(30)33)25(31)19-10-12-22(13-11-19)34-17-18(3)4/h7-13,16,18,24,31H,5-6,14-15,17H2,1-4H3/b25-23+
InChIKeyNZLVCIFKECUMSG-WJTDDFOZSA-N
MW529.48 g/mol
LogP5.25
Rot. Bonds10

About (4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 18812028) has the molecular formula C27H33BrN2O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is (4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID18812028
Molecular FormulaC27H33BrN2O4
Molecular Weight529.48 g/mol
Exact Mass528.16
IUPAC Name(4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)C1c1cccc(Br)c1
InChIInChI=1S/C27H33BrN2O4/c1-5-29(6-2)14-15-30-24(20-8-7-9-21(28)16-20)23(26(32)27(30)33)25(31)19-10-12-22(13-11-19)34-17-18(3)4/h7-13,16,18,24,31H,5-6,14-15,17H2,1-4H3/b25-23+
InChIKeyNZLVCIFKECUMSG-WJTDDFOZSA-N
XLogP5.25
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(3-bromophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-methylpyrrolidine-2,3-dione
CID 73262948
5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 4697965
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 5157241
(4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 18811740
5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2926129
1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3795095
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620110
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586675
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 28950687
(5R)-5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 28799753
(4E,5S)-5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98378736
(4E,5R)-5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98378735

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 18812028) is (4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)C1c1cccc(Br)c1.
What is the InChIKey of (4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is NZLVCIFKECUMSG-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H33BrN2O4/c1-5-29(6-2)14-15-30-24(20-8-7-9-21(28)16-20)23(26(32)27(30)33)25(31)19-10-12-22(13-11-19)34-17-18(3)4/h7-13,16,18,24,31H,5-6,14-15,17H2,1-4H3/b25-23+.
What are the key properties of (4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 529.48 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18812028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).