(E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one

C13H15Cl2NO2 — CID 6157571

IUPAC(E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
SMILESCC(Oc1c(Cl)cccc1Cl)C(=O)/C=C/N(C)C
InChIInChI=1S/C13H15Cl2NO2/c1-9(12(17)7-8-16(2)3)18-13-10(14)5-4-6-11(13)15/h4-9H,1-3H3/b8-7+
InChIKeyAHZPESLRRNYVFQ-BQYQJAHWSA-N
MW288.17 g/mol
LogP3.41
Rot. Bonds5

About (E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one

(E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one (PubChem CID 6157571) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is (E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
PubChem CID6157571
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name(E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
SMILESCC(Oc1c(Cl)cccc1Cl)C(=O)/C=C/N(C)C
InChIInChI=1S/C13H15Cl2NO2/c1-9(12(17)7-8-16(2)3)18-13-10(14)5-4-6-11(13)15/h4-9H,1-3H3/b8-7+
InChIKeyAHZPESLRRNYVFQ-BQYQJAHWSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,4R)-1-(dimethylamino)-4-(2,6-dimethylphenoxy)pent-1-en-3-one
CID 1487401
(E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
CID 1489413
1-(dimethylamino)-4-(3-methoxyphenoxy)pent-1-en-3-one
CID 2769037
2-(2-amino-6-chlorophenoxy)-N,N-dimethylpropanamide
CID 107715840
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850
2-(2-amino-6-chlorophenoxy)-N-methylpropanamide
CID 107715753
(E,4R)-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]-1-(dimethylamino)pent-1-en-3-one
CID 40543207
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 115954792
2-(1-amino-1-oxopropan-2-yl)oxy-3-chlorobenzoic acid
CID 112612004
2-(2-amino-6-chlorophenoxy)-N-(3-methoxypropyl)propanamide
CID 107715953
(E)-1-(3-chloro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
CID 23537002
(Z)-3-(2,3-dichlorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305734

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one?
The IUPAC name of (E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one (CID 6157571) is (E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one.
What is the SMILES notation for (E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one?
The canonical SMILES for (E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one is CC(Oc1c(Cl)cccc1Cl)C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one?
The InChIKey is AHZPESLRRNYVFQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-9(12(17)7-8-16(2)3)18-13-10(14)5-4-6-11(13)15/h4-9H,1-3H3/b8-7+.
What are the key properties of (E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one?
(E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one has a molecular weight of 288.17 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6-dichlorophenoxy)-1-(dimethylamino)pent-1-en-3-one is sourced from PubChem (CID 6157571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).