methyl 3-[4-(2-chloroethoxy)phenyl]propanoate

C12H15ClO3 — CID 67053705

IUPACmethyl 3-[4-(2-chloroethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCCl)cc1
InChIInChI=1S/C12H15ClO3/c1-15-12(14)7-4-10-2-5-11(6-3-10)16-9-8-13/h2-3,5-6H,4,7-9H2,1H3
InChIKeyRLSHFZUCFDFZTJ-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.41
Rot. Bonds6

About methyl 3-[4-(2-chloroethoxy)phenyl]propanoate

methyl 3-[4-(2-chloroethoxy)phenyl]propanoate (PubChem CID 67053705) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is methyl 3-[4-(2-chloroethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-chloroethoxy)phenyl]propanoate
PubChem CID67053705
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Namemethyl 3-[4-(2-chloroethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCCl)cc1
InChIInChI=1S/C12H15ClO3/c1-15-12(14)7-4-10-2-5-11(6-3-10)16-9-8-13/h2-3,5-6H,4,7-9H2,1H3
InChIKeyRLSHFZUCFDFZTJ-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.41
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 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
CID 70495542
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
methyl 3-[4-[3-(4-chloroanilino)propoxy]phenyl]propanoate
CID 14882869
methyl 3-(4-but-2-enoxyphenyl)propanoate
CID 71395339
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-chloroethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(2-chloroethoxy)phenyl]propanoate (CID 67053705) is methyl 3-[4-(2-chloroethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(2-chloroethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(2-chloroethoxy)phenyl]propanoate is COC(=O)CCc1ccc(OCCCl)cc1.
What is the InChIKey of methyl 3-[4-(2-chloroethoxy)phenyl]propanoate?
The InChIKey is RLSHFZUCFDFZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-15-12(14)7-4-10-2-5-11(6-3-10)16-9-8-13/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of methyl 3-[4-(2-chloroethoxy)phenyl]propanoate?
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate has a molecular weight of 242.70 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-chloroethoxy)phenyl]propanoate is sourced from PubChem (CID 67053705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).