(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide

C24H33BrN2O4 — CID 54608710

IUPAC(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide
SMILESBr.CC(=O)/C(=C\c1ccc(/C=C(\C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C
InChIInChI=1S/C24H32N2O4.BrH/c1-17(27)21(23(29)11-13-25(3)4)15-19-7-9-20(10-8-19)16-22(18(2)28)24(30)12-14-26(5)6;/h7-10,15-16H,11-14H2,1-6H3;1H/b21-15+,22-16+;
InChIKeyLWIMISXJQMZFPH-HYOXNGFTSA-N
MW493.44 g/mol
LogP3.25
Rot. Bonds12

About (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide

(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide (PubChem CID 54608710) has the molecular formula C24H33BrN2O4 and a molecular weight of 493.44 g/mol. Its IUPAC name is (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide.

Molecular Properties

Compound Name(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide
PubChem CID54608710
Molecular FormulaC24H33BrN2O4
Molecular Weight493.44 g/mol
Exact Mass492.16
IUPAC Name(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide
SMILESBr.CC(=O)/C(=C\c1ccc(/C=C(\C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C
InChIInChI=1S/C24H32N2O4.BrH/c1-17(27)21(23(29)11-13-25(3)4)15-19-7-9-20(10-8-19)16-22(18(2)28)24(30)12-14-26(5)6;/h7-10,15-16H,11-14H2,1-6H3;1H/b21-15+,22-16+;
InChIKeyLWIMISXJQMZFPH-HYOXNGFTSA-N
XLogP3.25
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione
CID 5477839
(3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione
CID 6249907
(3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione
CID 6378193
1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride
CID 54607722
4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride
CID 54611069
(3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide
CID 54607804
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
(2Z)-2-benzylidene-N,N-diethyl-3-oxobutanamide
CID 2185858
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione
CID 134518332
3-[(4-octylphenyl)methylidene]pentane-2,4-dione
CID 19104285
2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide
CID 54059819
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide?
The IUPAC name of (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide (CID 54608710) is (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide.
What is the SMILES notation for (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide?
The canonical SMILES for (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide is Br.CC(=O)/C(=C\c1ccc(/C=C(\C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C.
What is the InChIKey of (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide?
The InChIKey is LWIMISXJQMZFPH-HYOXNGFTSA-N. The full InChI is InChI=1S/C24H32N2O4.BrH/c1-17(27)21(23(29)11-13-25(3)4)15-19-7-9-20(10-8-19)16-22(18(2)28)24(30)12-14-26(5)6;/h7-10,15-16H,11-14H2,1-6H3;1H/b21-15+,22-16+;.
What are the key properties of (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide?
(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide has a molecular weight of 493.44 g/mol, XLogP of 3.25, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide is sourced from PubChem (CID 54608710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).