(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid

C11H13ClO4 — CID 104876454

IUPAC(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid
SMILESC[C@H](OCCOc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClO4/c1-8(11(13)14)15-5-6-16-10-4-2-3-9(12)7-10/h2-4,7-8H,5-6H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyAEZYKXKBEXAHEG-QMMMGPOBSA-N
MW244.67 g/mol
LogP2.21
Rot. Bonds6

About (2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid

(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid (PubChem CID 104876454) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is (2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid
PubChem CID104876454
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid
SMILESC[C@H](OCCOc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClO4/c1-8(11(13)14)15-5-6-16-10-4-2-3-9(12)7-10/h2-4,7-8H,5-6H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyAEZYKXKBEXAHEG-QMMMGPOBSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(2-propan-2-yloxyethoxy)benzene
CID 60643608
CID 131885829
CID 131885829
2-amino-N-[2-(3-chlorophenoxy)ethyl]propanamide;hydrochloride
CID 119295698
4-[2-(3-chlorophenoxy)ethoxy]thiophene-2-carboxylic acid
CID 66437353
2-[2-(3-chlorophenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838792
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
N-[2-(3-chlorophenoxy)ethyl]acetamide;ethane
CID 177170822
2-[[2-(3-chlorophenoxy)acetyl]amino]propanoic acid
CID 43239395
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate
CID 46819617
(2R)-2-[2-(3-chlorophenoxy)ethylsulfanyl]propanamide
CID 94192884

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid (CID 104876454) is (2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid is C[C@H](OCCOc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid?
The InChIKey is AEZYKXKBEXAHEG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-8(11(13)14)15-5-6-16-10-4-2-3-9(12)7-10/h2-4,7-8H,5-6H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid?
(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid has a molecular weight of 244.67 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid is sourced from PubChem (CID 104876454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).