4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

C23H25BrN2O4 — CID 2919344

IUPAC4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C23H25BrN2O4/c1-4-30-18-11-7-15(8-12-18)20-19(21(27)16-5-9-17(24)10-6-16)22(28)23(29)26(20)14-13-25(2)3/h5-12,20,27H,4,13-14H2,1-3H3
InChIKeyKNHKLZBSOREDPV-UHFFFAOYSA-N
MW473.37 g/mol
LogP3.83
Rot. Bonds7

About 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 2919344) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID2919344
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Name4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C23H25BrN2O4/c1-4-30-18-11-7-15(8-12-18)20-19(21(27)16-5-9-17(24)10-6-16)22(28)23(29)26(20)14-13-25(2)3/h5-12,20,27H,4,13-14H2,1-3H3
InChIKeyKNHKLZBSOREDPV-UHFFFAOYSA-N
XLogP3.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 53.83
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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6292350
(5R)-5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 28799753
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5443545
4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3823544
(4E,5R)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40865227
1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3850497
(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 18811766
(5S)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 41007789
(4E,5R)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5435648
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 1323951
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5389242
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1281448

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 2919344) is 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KNHKLZBSOREDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O4/c1-4-30-18-11-7-15(8-12-18)20-19(21(27)16-5-9-17(24)10-6-16)22(28)23(29)26(20)14-13-25(2)3/h5-12,20,27H,4,13-14H2,1-3H3.
What are the key properties of 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 473.37 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2919344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).