[3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate

C14H15ClO3 — CID 57176395

IUPAC[3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate
SMILESC=C(CC)C(=O)c1ccc(OC(C)=O)c(C)c1Cl
InChIInChI=1S/C14H15ClO3/c1-5-8(2)14(17)11-6-7-12(18-10(4)16)9(3)13(11)15/h6-7H,2,5H2,1,3-4H3
InChIKeySRUUDQPYOFJVBM-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.72
Rot. Bonds4

About [3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate

[3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate (PubChem CID 57176395) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is [3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate.

Molecular Properties

Compound Name[3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate
PubChem CID57176395
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name[3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate
SMILESC=C(CC)C(=O)c1ccc(OC(C)=O)c(C)c1Cl
InChIInChI=1S/C14H15ClO3/c1-5-8(2)14(17)11-6-7-12(18-10(4)16)9(3)13(11)15/h6-7H,2,5H2,1,3-4H3
InChIKeySRUUDQPYOFJVBM-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656
1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 118407790
sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate
CID 23718750
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide
CID 166127716
[(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
[(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
(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
4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
CID 44570826
2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 155159252
ethyl 2-chloro-4-methoxy-3-methylbenzoate
CID 164892224

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate?
The IUPAC name of [3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate (CID 57176395) is [3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate.
What is the SMILES notation for [3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate?
The canonical SMILES for [3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate is C=C(CC)C(=O)c1ccc(OC(C)=O)c(C)c1Cl.
What is the InChIKey of [3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate?
The InChIKey is SRUUDQPYOFJVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-5-8(2)14(17)11-6-7-12(18-10(4)16)9(3)13(11)15/h6-7H,2,5H2,1,3-4H3.
What are the key properties of [3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate?
[3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate has a molecular weight of 266.72 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate is sourced from PubChem (CID 57176395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).