(E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one

C18H25Cl2NO — CID 6434402

IUPAC(E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one
SMILESCC(C)CCCC(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)N(C)C
InChIInChI=1S/C18H25Cl2NO/c1-13(2)6-5-7-17(21(3)4)18(22)11-9-14-8-10-15(19)16(20)12-14/h8-13,17H,5-7H2,1-4H3/b11-9+
InChIKeyIYFWVSDXJACRLT-PKNBQFBNSA-N
MW342.31 g/mol
LogP5.33
Rot. Bonds8

About (E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one

(E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one (PubChem CID 6434402) has the molecular formula C18H25Cl2NO and a molecular weight of 342.31 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one
PubChem CID6434402
Molecular FormulaC18H25Cl2NO
Molecular Weight342.31 g/mol
Exact Mass341.13
IUPAC Name(E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one
SMILESCC(C)CCCC(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)N(C)C
InChIInChI=1S/C18H25Cl2NO/c1-13(2)6-5-7-17(21(3)4)18(22)11-9-14-8-10-15(19)16(20)12-14/h8-13,17H,5-7H2,1-4H3/b11-9+
InChIKeyIYFWVSDXJACRLT-PKNBQFBNSA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.31
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
(E)-3-(3,4-dichlorophenyl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861421
2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid
CID 116681222
(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
(E)-3-(3,4-dichlorophenyl)-N-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6176554
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 9478763
sodium 3-(3,4-dichlorophenyl)prop-2-enoate
CID 69303958
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997165
(Z,4R)-1-(4-chlorophenyl)-5-(dimethylamino)-4-methylpent-1-en-3-one
CID 92529470
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one (CID 6434402) is (E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one is CC(C)CCCC(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)N(C)C.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one?
The InChIKey is IYFWVSDXJACRLT-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H25Cl2NO/c1-13(2)6-5-7-17(21(3)4)18(22)11-9-14-8-10-15(19)16(20)12-14/h8-13,17H,5-7H2,1-4H3/b11-9+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one?
(E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one has a molecular weight of 342.31 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-4-(dimethylamino)-8-methylnon-1-en-3-one is sourced from PubChem (CID 6434402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).