methyl 2-chloro-3-(4-propylphenyl)propanoate

C13H17ClO2 — CID 83194984

IUPACmethyl 2-chloro-3-(4-propylphenyl)propanoate
SMILESCCCc1ccc(CC(Cl)C(=O)OC)cc1
InChIInChI=1S/C13H17ClO2/c1-3-4-10-5-7-11(8-6-10)9-12(14)13(15)16-2/h5-8,12H,3-4,9H2,1-2H3
InChIKeyUEZWMJGTMJQFEU-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.96
Rot. Bonds5

About methyl 2-chloro-3-(4-propylphenyl)propanoate

methyl 2-chloro-3-(4-propylphenyl)propanoate (PubChem CID 83194984) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is methyl 2-chloro-3-(4-propylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(4-propylphenyl)propanoate
PubChem CID83194984
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Namemethyl 2-chloro-3-(4-propylphenyl)propanoate
SMILESCCCc1ccc(CC(Cl)C(=O)OC)cc1
InChIInChI=1S/C13H17ClO2/c1-3-4-10-5-7-11(8-6-10)9-12(14)13(15)16-2/h5-8,12H,3-4,9H2,1-2H3
InChIKeyUEZWMJGTMJQFEU-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-(4-ethylphenyl)propanoate
CID 79021615
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate
CID 107618014
methyl 2-amino-4-(4-propylphenyl)butanoate
CID 116851455
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-bromo-2-(4-propylphenyl)acetate
CID 87953523
ethyl 3-(4-acetylphenyl)-2-chloropropanoate
CID 19752452
methyl 2-chloro-3-(6-methoxy-3-pyridinyl)propanoate
CID 14444193
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
methyl 2-hydroxy-3-(4-propylphenyl)butanoate
CID 66287752

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(4-propylphenyl)propanoate?
The IUPAC name of methyl 2-chloro-3-(4-propylphenyl)propanoate (CID 83194984) is methyl 2-chloro-3-(4-propylphenyl)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(4-propylphenyl)propanoate?
The canonical SMILES for methyl 2-chloro-3-(4-propylphenyl)propanoate is CCCc1ccc(CC(Cl)C(=O)OC)cc1.
What is the InChIKey of methyl 2-chloro-3-(4-propylphenyl)propanoate?
The InChIKey is UEZWMJGTMJQFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-3-4-10-5-7-11(8-6-10)9-12(14)13(15)16-2/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of methyl 2-chloro-3-(4-propylphenyl)propanoate?
methyl 2-chloro-3-(4-propylphenyl)propanoate has a molecular weight of 240.73 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(4-propylphenyl)propanoate is sourced from PubChem (CID 83194984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).