2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid

C14H19ClO4 — CID 79418787

IUPAC2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid
SMILESCCOCC(O)CC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H19ClO4/c1-2-19-9-13(16)8-11(14(17)18)7-10-3-5-12(15)6-4-10/h3-6,11,13,16H,2,7-9H2,1H3,(H,17,18)
InChIKeyWJUODHQYHOJIJB-UHFFFAOYSA-N
MW286.75 g/mol
LogP2.37
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid

2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid (PubChem CID 79418787) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid
PubChem CID79418787
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid
SMILESCCOCC(O)CC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H19ClO4/c1-2-19-9-13(16)8-11(14(17)18)7-10-3-5-12(15)6-4-10/h3-6,11,13,16H,2,7-9H2,1H3,(H,17,18)
InChIKeyWJUODHQYHOJIJB-UHFFFAOYSA-N
XLogP2.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid
CID 103984127
5-ethoxy-2-[(3-fluorophenyl)methyl]-4-hydroxypentanoic acid
CID 79418064
4-hydroxy-5-(2-methoxyethoxy)-2-[(4-methylphenyl)methyl]pentanoic acid
CID 106991547
(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
(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol
CID 2058941
2-[(4-chlorophenyl)methyl]-3-(cyclopropylmethoxy)propanoic acid
CID 106930009
2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid
CID 60793347
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid (CID 79418787) is 2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid is CCOCC(O)CC(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid?
The InChIKey is WJUODHQYHOJIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-2-19-9-13(16)8-11(14(17)18)7-10-3-5-12(15)6-4-10/h3-6,11,13,16H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid?
2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid has a molecular weight of 286.75 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-ethoxy-4-hydroxypentanoic acid is sourced from PubChem (CID 79418787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).