1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one

C16H18Cl2O3 — CID 130432604

IUPAC1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)C(C)C)c(Cl)c1Cl
InChIInChI=1S/C16H18Cl2O3/c1-5-10(4)16(20)11-6-7-13(15(18)14(11)17)21-8-12(19)9(2)3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyJGIZRRDPULLKDF-UHFFFAOYSA-N
MW329.22 g/mol
LogP4.75
Rot. Bonds7

About 1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one

1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one (PubChem CID 130432604) has the molecular formula C16H18Cl2O3 and a molecular weight of 329.22 g/mol. Its IUPAC name is 1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
PubChem CID130432604
Molecular FormulaC16H18Cl2O3
Molecular Weight329.22 g/mol
Exact Mass328.06
IUPAC Name1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)C(C)C)c(Cl)c1Cl
InChIInChI=1S/C16H18Cl2O3/c1-5-10(4)16(20)11-6-7-13(15(18)14(11)17)21-8-12(19)9(2)3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyJGIZRRDPULLKDF-UHFFFAOYSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 54.75
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

1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 138688678
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
[(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
N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 118407790
2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
CID 11559860
sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate
CID 23718750
4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
CID 44570826
(1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate
CID 154732718
N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 44570866

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one?
The IUPAC name of 1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one (CID 130432604) is 1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one.
What is the SMILES notation for 1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one?
The canonical SMILES for 1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one is C=C(CC)C(=O)c1ccc(OCC(=O)C(C)C)c(Cl)c1Cl.
What is the InChIKey of 1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one?
The InChIKey is JGIZRRDPULLKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O3/c1-5-10(4)16(20)11-6-7-13(15(18)14(11)17)21-8-12(19)9(2)3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one?
1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one has a molecular weight of 329.22 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one is sourced from PubChem (CID 130432604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).