(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one

C15H15Cl2NO — CID 56537880

IUPAC(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
SMILESC=C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H15Cl2NO/c1-11-6-8-18(9-7-11)15(19)5-3-12-2-4-13(16)14(17)10-12/h2-5,10H,1,6-9H2/b5-3+
InChIKeyJWAAAXGGGUMGMP-HWKANZROSA-N
MW296.20 g/mol
LogP4.19
Rot. Bonds2

About (E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one (PubChem CID 56537880) has the molecular formula C15H15Cl2NO and a molecular weight of 296.20 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
PubChem CID56537880
Molecular FormulaC15H15Cl2NO
Molecular Weight296.20 g/mol
Exact Mass295.05
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
SMILESC=C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H15Cl2NO/c1-11-6-8-18(9-7-11)15(19)5-3-12-2-4-13(16)14(17)10-12/h2-5,10H,1,6-9H2/b5-3+
InChIKeyJWAAAXGGGUMGMP-HWKANZROSA-N
XLogP4.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one (CID 56537880) is (E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one is C=C1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one?
The InChIKey is JWAAAXGGGUMGMP-HWKANZROSA-N. The full InChI is InChI=1S/C15H15Cl2NO/c1-11-6-8-18(9-7-11)15(19)5-3-12-2-4-13(16)14(17)10-12/h2-5,10H,1,6-9H2/b5-3+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one has a molecular weight of 296.20 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 56537880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).