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

C24H32N2O4 — CID 5477839

IUPAC(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione
SMILESCC(=O)/C(=C\c1ccc(/C=C(\C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C
InChIInChI=1S/C24H32N2O4/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/b21-15+,22-16+
InChIKeySCYAPUUTFKHZBE-YHARCJFQSA-N
MW412.53 g/mol
LogP2.67
Rot. Bonds12

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

(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione (PubChem CID 5477839) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 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.

Molecular Properties

Compound Name(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione
PubChem CID5477839
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione
SMILESCC(=O)/C(=C\c1ccc(/C=C(\C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C
InChIInChI=1S/C24H32N2O4/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/b21-15+,22-16+
InChIKeySCYAPUUTFKHZBE-YHARCJFQSA-N
XLogP2.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.67
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;hydrobromide
CID 54608710
(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?
The IUPAC name of (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione (CID 5477839) is (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione.
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?
The canonical SMILES for (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione is 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?
The InChIKey is SCYAPUUTFKHZBE-YHARCJFQSA-N. The full InChI is InChI=1S/C24H32N2O4/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/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?
(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione has a molecular weight of 412.53 g/mol, XLogP of 2.67, 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 is sourced from PubChem (CID 5477839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).