(3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione

C15H18ClNO2 — CID 6249907

IUPAC(3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione
SMILESCC(=O)/C(=C/c1ccc(Cl)cc1)C(=O)CCN(C)C
InChIInChI=1S/C15H18ClNO2/c1-11(18)14(15(19)8-9-17(2)3)10-12-4-6-13(16)7-5-12/h4-7,10H,8-9H2,1-3H3/b14-10-
InChIKeyDGPDWMMWIGHZLO-UVTDQMKNSA-N
MW279.77 g/mol
LogP2.83
Rot. Bonds6

About (3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione

(3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione (PubChem CID 6249907) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione
PubChem CID6249907
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione
SMILESCC(=O)/C(=C/c1ccc(Cl)cc1)C(=O)CCN(C)C
InChIInChI=1S/C15H18ClNO2/c1-11(18)14(15(19)8-9-17(2)3)10-12-4-6-13(16)7-5-12/h4-7,10H,8-9H2,1-3H3/b14-10-
InChIKeyDGPDWMMWIGHZLO-UVTDQMKNSA-N
XLogP2.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(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-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
(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one
CID 11458843
1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one;hydrochloride
CID 127255589
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
1-(5-chloro-2-hydroxyphenyl)-3-(dimethylamino)propan-1-one
CID 12572233
ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
CID 54111479
(E)-3-(4-chlorophenyl)-2-methylprop-2-en-1-ol
CID 12922166

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione?
The IUPAC name of (3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione (CID 6249907) is (3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione.
What is the SMILES notation for (3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione?
The canonical SMILES for (3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione is CC(=O)/C(=C/c1ccc(Cl)cc1)C(=O)CCN(C)C.
What is the InChIKey of (3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione?
The InChIKey is DGPDWMMWIGHZLO-UVTDQMKNSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-11(18)14(15(19)8-9-17(2)3)10-12-4-6-13(16)7-5-12/h4-7,10H,8-9H2,1-3H3/b14-10-.
What are the key properties of (3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione?
(3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione has a molecular weight of 279.77 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione is sourced from PubChem (CID 6249907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).