methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate

C14H17ClO3 — CID 165350214

IUPACmethyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate
SMILESCCc1ccc(CC(=O)OC)c(C(Cl)C(C)=O)c1
InChIInChI=1S/C14H17ClO3/c1-4-10-5-6-11(8-13(17)18-3)12(7-10)14(15)9(2)16/h5-7,14H,4,8H2,1-3H3
InChIKeyOVXHGZPHUDEUFT-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.83
Rot. Bonds5

About methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate

methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate (PubChem CID 165350214) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate
PubChem CID165350214
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Namemethyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate
SMILESCCc1ccc(CC(=O)OC)c(C(Cl)C(C)=O)c1
InChIInChI=1S/C14H17ClO3/c1-4-10-5-6-11(8-13(17)18-3)12(7-10)14(15)9(2)16/h5-7,14H,4,8H2,1-3H3
InChIKeyOVXHGZPHUDEUFT-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate
CID 134635199
2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde
CID 131594697
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
methyl 2-(2,5-diethylphenyl)-2-hydroxyacetate
CID 117318188
methyl 2-(2-ethyl-4-propan-2-yloxyphenyl)acetate
CID 82552006
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 2-[4-methyl-2-(2-oxo-1-triethylsilylpropyl)phenyl]acetate
CID 174850101
1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
CID 131028955
1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one
CID 130955433
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269
2-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diethylbenzene
CID 103211115
2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile
CID 131609432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate?
The IUPAC name of methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate (CID 165350214) is methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate?
The canonical SMILES for methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate is CCc1ccc(CC(=O)OC)c(C(Cl)C(C)=O)c1.
What is the InChIKey of methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate?
The InChIKey is OVXHGZPHUDEUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-4-10-5-6-11(8-13(17)18-3)12(7-10)14(15)9(2)16/h5-7,14H,4,8H2,1-3H3.
What are the key properties of methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate?
methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate has a molecular weight of 268.74 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate is sourced from PubChem (CID 165350214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).