5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C24H27BrN2O4 — CID 2926129

IUPAC5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C24H27BrN2O4/c1-4-14-31-19-10-8-16(9-11-19)22(28)20-21(17-6-5-7-18(25)15-17)27(13-12-26(2)3)24(30)23(20)29/h5-11,15,21,28H,4,12-14H2,1-3H3
InChIKeyKNYKPSDVVZVRKG-UHFFFAOYSA-N
MW487.39 g/mol
LogP4.22
Rot. Bonds8

About 5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 2926129) has the molecular formula C24H27BrN2O4 and a molecular weight of 487.39 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID2926129
Molecular FormulaC24H27BrN2O4
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Name5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C24H27BrN2O4/c1-4-14-31-19-10-8-16(9-11-19)22(28)20-21(17-6-5-7-18(25)15-17)27(13-12-26(2)3)24(30)23(20)29/h5-11,15,21,28H,4,12-14H2,1-3H3
InChIKeyKNYKPSDVVZVRKG-UHFFFAOYSA-N
XLogP4.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 54.22
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

(4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 18811740
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40904934
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6292350
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 7473690
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 7023449
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3367516
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611996
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28765966
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6996865
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5389347
(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649697
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3474216

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 2926129) is 5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cccc(Br)c2)cc1.
What is the InChIKey of 5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KNYKPSDVVZVRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O4/c1-4-14-31-19-10-8-16(9-11-19)22(28)20-21(17-6-5-7-18(25)15-17)27(13-12-26(2)3)24(30)23(20)29/h5-11,15,21,28H,4,12-14H2,1-3H3.
What are the key properties of 5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 487.39 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 2926129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).