(Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one

C15H17Cl2NO3 — CID 102273295

IUPAC(Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one
SMILESN/C(=C\C(=O)c1ccc(Cl)c(Cl)c1)COC1CCCCO1
InChIInChI=1S/C15H17Cl2NO3/c16-12-5-4-10(7-13(12)17)14(19)8-11(18)9-21-15-3-1-2-6-20-15/h4-5,7-8,15H,1-3,6,9,18H2/b11-8-
InChIKeyLDENQLLEICREKN-FLIBITNWSA-N
MW330.21 g/mol
LogP3.56
Rot. Bonds5

About (Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one

(Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one (PubChem CID 102273295) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is (Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one
PubChem CID102273295
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name(Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one
SMILESN/C(=C\C(=O)c1ccc(Cl)c(Cl)c1)COC1CCCCO1
InChIInChI=1S/C15H17Cl2NO3/c16-12-5-4-10(7-13(12)17)14(19)8-11(18)9-21-15-3-1-2-6-20-15/h4-5,7-8,15H,1-3,6,9,18H2/b11-8-
InChIKeyLDENQLLEICREKN-FLIBITNWSA-N
XLogP3.56
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-2-yl-2-(oxan-2-yloxy)ethanone
CID 10945509
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
2-cyclohexyloxy-1-(3,4-dichlorophenyl)ethanone
CID 43799312
5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid
CID 22376646
6-amino-5-(3,4-dichlorophenyl)-1-methoxy-3-(oxan-2-yloxy)hexan-2-one
CID 57040979
2-[3-(3,4-dichlorophenyl)butoxy]oxane
CID 57302396
[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 11096364
2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane
CID 2794924
1-(3,4-dichlorophenyl)-2-(oxolan-2-ylmethoxy)ethanone
CID 43798272
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate
CID 22376634
2-[2-(4-methoxyphenyl)prop-2-enoxy]oxane
CID 11265153

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one?
The IUPAC name of (Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one (CID 102273295) is (Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one?
The canonical SMILES for (Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one is N/C(=C\C(=O)c1ccc(Cl)c(Cl)c1)COC1CCCCO1.
What is the InChIKey of (Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one?
The InChIKey is LDENQLLEICREKN-FLIBITNWSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c16-12-5-4-10(7-13(12)17)14(19)8-11(18)9-21-15-3-1-2-6-20-15/h4-5,7-8,15H,1-3,6,9,18H2/b11-8-.
What are the key properties of (Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one?
(Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one has a molecular weight of 330.21 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)but-2-en-1-one is sourced from PubChem (CID 102273295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).