(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one

C17H16Cl2N2O2 — CID 121305756

IUPAC(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one
SMILESCc1cccc(O/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H16Cl2N2O2/c1-11-5-4-6-16(20-11)23-15(10-21(2)3)17(22)13-8-7-12(18)9-14(13)19/h4-10H,1-3H3/b15-10+
InChIKeyFKYYVYUEESFRDA-XNTDXEJSSA-N
MW351.23 g/mol
LogP4.36
Rot. Bonds5

About (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one

(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one (PubChem CID 121305756) has the molecular formula C17H16Cl2N2O2 and a molecular weight of 351.23 g/mol. Its IUPAC name is (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one
PubChem CID121305756
Molecular FormulaC17H16Cl2N2O2
Molecular Weight351.23 g/mol
Exact Mass350.06
IUPAC Name(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one
SMILESCc1cccc(O/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H16Cl2N2O2/c1-11-5-4-6-16(20-11)23-15(10-21(2)3)17(22)13-8-7-12(18)9-14(13)19/h4-10H,1-3H3/b15-10+
InChIKeyFKYYVYUEESFRDA-XNTDXEJSSA-N
XLogP4.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one (CID 121305756) is (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one is Cc1cccc(O/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one?
The InChIKey is FKYYVYUEESFRDA-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2/c1-11-5-4-6-16(20-11)23-15(10-21(2)3)17(22)13-8-7-12(18)9-14(13)19/h4-10H,1-3H3/b15-10+.
What are the key properties of (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one?
(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one has a molecular weight of 351.23 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-[(6-methyl-2-pyridinyl)oxy]prop-2-en-1-one is sourced from PubChem (CID 121305756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).