methyl 2-chloro-4-phenylmethoxybutanoate

C12H15ClO3 — CID 121009270

IUPACmethyl 2-chloro-4-phenylmethoxybutanoate
SMILESCOC(=O)C(Cl)CCOCc1ccccc1
InChIInChI=1S/C12H15ClO3/c1-15-12(14)11(13)7-8-16-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyVXEAJYMGDRDMMY-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.37
Rot. Bonds6

About methyl 2-chloro-4-phenylmethoxybutanoate

methyl 2-chloro-4-phenylmethoxybutanoate (PubChem CID 121009270) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is methyl 2-chloro-4-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-phenylmethoxybutanoate
PubChem CID121009270
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Namemethyl 2-chloro-4-phenylmethoxybutanoate
SMILESCOC(=O)C(Cl)CCOCc1ccccc1
InChIInChI=1S/C12H15ClO3/c1-15-12(14)11(13)7-8-16-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyVXEAJYMGDRDMMY-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
methyl 2-cyano-5-phenylmethoxypentanoate
CID 102226859
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-phenylmethoxybutanoate?
The IUPAC name of methyl 2-chloro-4-phenylmethoxybutanoate (CID 121009270) is methyl 2-chloro-4-phenylmethoxybutanoate.
What is the SMILES notation for methyl 2-chloro-4-phenylmethoxybutanoate?
The canonical SMILES for methyl 2-chloro-4-phenylmethoxybutanoate is COC(=O)C(Cl)CCOCc1ccccc1.
What is the InChIKey of methyl 2-chloro-4-phenylmethoxybutanoate?
The InChIKey is VXEAJYMGDRDMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-15-12(14)11(13)7-8-16-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3.
What are the key properties of methyl 2-chloro-4-phenylmethoxybutanoate?
methyl 2-chloro-4-phenylmethoxybutanoate has a molecular weight of 242.70 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-phenylmethoxybutanoate is sourced from PubChem (CID 121009270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).