2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid

C12H15ClO3 — CID 103984127

IUPAC2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid
SMILESCCOCC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H15ClO3/c1-2-16-8-10(12(14)15)7-9-3-5-11(13)6-4-9/h3-6,10H,2,7-8H2,1H3,(H,14,15)
InChIKeyXFYYVPVLXHSPRF-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.62
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid

2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid (PubChem CID 103984127) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid
PubChem CID103984127
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid
SMILESCCOCC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H15ClO3/c1-2-16-8-10(12(14)15)7-9-3-5-11(13)6-4-9/h3-6,10H,2,7-8H2,1H3,(H,14,15)
InChIKeyXFYYVPVLXHSPRF-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid
CID 79418787
2-[(4-chlorophenyl)methyl]-3-(cyclopropylmethoxy)propanoic acid
CID 106930009
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid
CID 60793347
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138
2-[(4-chlorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 118142927
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid (CID 103984127) is 2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid is CCOCC(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid?
The InChIKey is XFYYVPVLXHSPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-2-16-8-10(12(14)15)7-9-3-5-11(13)6-4-9/h3-6,10H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid?
2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid has a molecular weight of 242.70 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 103984127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).