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

C19H21ClO3 — CID 22041546

IUPACmethyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccccc1)Cc1ccc(OCCCl)cc1
InChIInChI=1S/C19H21ClO3/c1-22-19(21)17(13-15-5-3-2-4-6-15)14-16-7-9-18(10-8-16)23-12-11-20/h2-10,17H,11-14H2,1H3
InChIKeyONJIKMJOCJLAFD-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.88
Rot. Bonds8

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

methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate (PubChem CID 22041546) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate
PubChem CID22041546
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Namemethyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccccc1)Cc1ccc(OCCCl)cc1
InChIInChI=1S/C19H21ClO3/c1-22-19(21)17(13-15-5-3-2-4-6-15)14-16-7-9-18(10-8-16)23-12-11-20/h2-10,17H,11-14H2,1H3
InChIKeyONJIKMJOCJLAFD-UHFFFAOYSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.88
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

dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate
CID 54426969
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl 2-benzyl-4-oxobutanoate
CID 10608348
2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 14171592
1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene
CID 90423215
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 2-benzyl-5-chloro-3-oxopentanoate
CID 100965612
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate
CID 59131552
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate?
The IUPAC name of methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate (CID 22041546) is methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate?
The canonical SMILES for methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate is COC(=O)C(Cc1ccccc1)Cc1ccc(OCCCl)cc1.
What is the InChIKey of methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate?
The InChIKey is ONJIKMJOCJLAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-22-19(21)17(13-15-5-3-2-4-6-15)14-16-7-9-18(10-8-16)23-12-11-20/h2-10,17H,11-14H2,1H3.
What are the key properties of methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate?
methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate has a molecular weight of 332.83 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate is sourced from PubChem (CID 22041546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).