2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide

C17H21Cl2NO3 — CID 166127716

IUPAC2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide
SMILESC=C(CC)C(=O)c1ccc(OC(CCCC)C(N)=O)c(Cl)c1Cl
InChIInChI=1S/C17H21Cl2NO3/c1-4-6-7-13(17(20)22)23-12-9-8-11(14(18)15(12)19)16(21)10(3)5-2/h8-9,13H,3-7H2,1-2H3,(H2,20,22)
InChIKeyLZNFFITXVMFINC-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.57
Rot. Bonds9

About 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide

2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide (PubChem CID 166127716) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide.

Molecular Properties

Compound Name2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide
PubChem CID166127716
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Name2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide
SMILESC=C(CC)C(=O)c1ccc(OC(CCCC)C(N)=O)c(Cl)c1Cl
InChIInChI=1S/C17H21Cl2NO3/c1-4-6-7-13(17(20)22)23-12-9-8-11(14(18)15(12)19)16(21)10(3)5-2/h8-9,13H,3-7H2,1-2H3,(H2,20,22)
InChIKeyLZNFFITXVMFINC-UHFFFAOYSA-N
XLogP4.57
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
2-(4-chloro-2-formylphenoxy)hexanamide
CID 123720613
1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656
[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944980
[(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944951
sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate
CID 23718750
2-[2-[2-[2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoic acid
CID 155158207
2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 155159252
[3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate
CID 57176395
N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 118407790
(1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate
CID 154732718
1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one
CID 22866475

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide?
The IUPAC name of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide (CID 166127716) is 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide.
What is the SMILES notation for 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide?
The canonical SMILES for 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide is C=C(CC)C(=O)c1ccc(OC(CCCC)C(N)=O)c(Cl)c1Cl.
What is the InChIKey of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide?
The InChIKey is LZNFFITXVMFINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c1-4-6-7-13(17(20)22)23-12-9-8-11(14(18)15(12)19)16(21)10(3)5-2/h8-9,13H,3-7H2,1-2H3,(H2,20,22).
What are the key properties of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide?
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide has a molecular weight of 358.27 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide is sourced from PubChem (CID 166127716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).