ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate

C14H17ClO3 — CID 134633166

IUPACethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(=O)CCCl)c(C)c1
InChIInChI=1S/C14H17ClO3/c1-3-18-14(17)9-11-4-5-12(10(2)8-11)13(16)6-7-15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyAPIRNFBUJZGVEV-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.91
Rot. Bonds6

About ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate

ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate (PubChem CID 134633166) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate
PubChem CID134633166
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(=O)CCCl)c(C)c1
InChIInChI=1S/C14H17ClO3/c1-3-18-14(17)9-11-4-5-12(10(2)8-11)13(16)6-7-15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyAPIRNFBUJZGVEV-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.91
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

ethyl 2-(3-methyl-4-propanoylphenyl)acetate
CID 134633131
ethyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134632852
ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649219
ethyl 2-(3-methyl-4-sulfanylphenyl)acetate
CID 123806399
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
ethyl 2-(4-acetyl-3-chlorophenyl)acetate
CID 121231968
methyl 2-[3-bromo-4-(3-chloropropanoyl)phenyl]acetate
CID 134634912
3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid
CID 134633152
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159
ethyl 2-(3-chloropropanoyl)-5-methylbenzoate
CID 134631759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate?
The IUPAC name of ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate (CID 134633166) is ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate is CCOC(=O)Cc1ccc(C(=O)CCCl)c(C)c1.
What is the InChIKey of ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate?
The InChIKey is APIRNFBUJZGVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-3-18-14(17)9-11-4-5-12(10(2)8-11)13(16)6-7-15/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate?
ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate has a molecular weight of 268.74 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate is sourced from PubChem (CID 134633166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).