1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione

C18H24ClNO2 — CID 67639179

IUPAC1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione
SMILESCCC(C)(CC)C(=O)C(=CN(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO2/c1-6-18(3,7-2)17(22)15(12-20(4)5)16(21)13-8-10-14(19)11-9-13/h8-12H,6-7H2,1-5H3
InChIKeyZEMIPRXATGOFOY-UHFFFAOYSA-N
MW321.85 g/mol
LogP4.36
Rot. Bonds7

About 1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione

1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione (PubChem CID 67639179) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione
PubChem CID67639179
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione
SMILESCCC(C)(CC)C(=O)C(=CN(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO2/c1-6-18(3,7-2)17(22)15(12-20(4)5)16(21)13-8-10-14(19)11-9-13/h8-12H,6-7H2,1-5H3
InChIKeyZEMIPRXATGOFOY-UHFFFAOYSA-N
XLogP4.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 54.36
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

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CID 56609873
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CID 58772861
1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
CID 54077613
2-(4-chlorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 82113368
2-(4-chlorophenyl)-N,N-diethyl-2-oxoacetamide
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CID 70568028
N-(4-chlorobenzoyl)-N-methylcarbamoyl chloride
CID 54256213
1-(4-chlorophenyl)-2-[methyl(2-methylbutan-2-yl)amino]propan-1-one
CID 63964851
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
CID 102597026
4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile
CID 57095726
1-(4-chlorophenyl)-2-(diethylamino)-2-methylpropan-1-one
CID 79054221

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione (CID 67639179) is 1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione is CCC(C)(CC)C(=O)C(=CN(C)C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione?
The InChIKey is ZEMIPRXATGOFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2/c1-6-18(3,7-2)17(22)15(12-20(4)5)16(21)13-8-10-14(19)11-9-13/h8-12H,6-7H2,1-5H3.
What are the key properties of 1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione?
1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione has a molecular weight of 321.85 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione is sourced from PubChem (CID 67639179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).