ethyl 2-(4-acetyl-3-chlorophenyl)acetate

C12H13ClO3 — CID 121231968

IUPACethyl 2-(4-acetyl-3-chlorophenyl)acetate
SMILESCCOC(=O)Cc1ccc(C(C)=O)c(Cl)c1
InChIInChI=1S/C12H13ClO3/c1-3-16-12(15)7-9-4-5-10(8(2)14)11(13)6-9/h4-6H,3,7H2,1-2H3
InChIKeyGDSGJRDOJCSSIV-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.65
Rot. Bonds4

About ethyl 2-(4-acetyl-3-chlorophenyl)acetate

ethyl 2-(4-acetyl-3-chlorophenyl)acetate (PubChem CID 121231968) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 2-(4-acetyl-3-chlorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-acetyl-3-chlorophenyl)acetate
PubChem CID121231968
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl 2-(4-acetyl-3-chlorophenyl)acetate
SMILESCCOC(=O)Cc1ccc(C(C)=O)c(Cl)c1
InChIInChI=1S/C12H13ClO3/c1-3-16-12(15)7-9-4-5-10(8(2)14)11(13)6-9/h4-6H,3,7H2,1-2H3
InChIKeyGDSGJRDOJCSSIV-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
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ethyl 2-[3-chloro-4-(difluoromethoxy)phenyl]acetate
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ethyl 2-(3-methyl-4-propanoylphenyl)acetate
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1-[2-chloro-4-(iodomethyl)phenyl]ethanone
CID 89335114
ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate
CID 89159438
1-(4-butyl-2-chlorophenyl)ethanone
CID 106659109
ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate
CID 134633166
ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010524
ethyl 2-(4-amino-3-chloro-5-methoxyphenyl)acetate
CID 121224675
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate
CID 139659897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetyl-3-chlorophenyl)acetate?
The IUPAC name of ethyl 2-(4-acetyl-3-chlorophenyl)acetate (CID 121231968) is ethyl 2-(4-acetyl-3-chlorophenyl)acetate.
What is the SMILES notation for ethyl 2-(4-acetyl-3-chlorophenyl)acetate?
The canonical SMILES for ethyl 2-(4-acetyl-3-chlorophenyl)acetate is CCOC(=O)Cc1ccc(C(C)=O)c(Cl)c1.
What is the InChIKey of ethyl 2-(4-acetyl-3-chlorophenyl)acetate?
The InChIKey is GDSGJRDOJCSSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-16-12(15)7-9-4-5-10(8(2)14)11(13)6-9/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(4-acetyl-3-chlorophenyl)acetate?
ethyl 2-(4-acetyl-3-chlorophenyl)acetate has a molecular weight of 240.69 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetyl-3-chlorophenyl)acetate is sourced from PubChem (CID 121231968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).