2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid

C16H15ClO4 — CID 61398226

IUPAC2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClO4/c17-13-4-6-14(7-5-13)20-8-9-21-15-3-1-2-12(10-15)11-16(18)19/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyQKBNYSNDJNRMLK-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.42
Rot. Bonds7

About 2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid

2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid (PubChem CID 61398226) has the molecular formula C16H15ClO4 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
PubChem CID61398226
Molecular FormulaC16H15ClO4
Molecular Weight306.75 g/mol
Exact Mass306.07
IUPAC Name2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClO4/c17-13-4-6-14(7-5-13)20-8-9-21-15-3-1-2-12(10-15)11-16(18)19/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyQKBNYSNDJNRMLK-UHFFFAOYSA-N
XLogP3.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.42
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

2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
2-(3-octoxyphenyl)acetic acid
CID 11975056
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
1-[[3-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686099
2-[3-(ethoxymethoxy)phenyl]acetic acid
CID 65364927
2-(4-chlorophenyl)-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 17123541
2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid
CID 11619007
2-[3-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]acetic acid
CID 61398001
2-(3-fluorooxyphenyl)acetic acid
CID 69494655
2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
2-[3-(5-hydroxy-3-methylpentoxy)phenyl]acetic acid
CID 170705356

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid (CID 61398226) is 2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid is O=C(O)Cc1cccc(OCCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid?
The InChIKey is QKBNYSNDJNRMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4/c17-13-4-6-14(7-5-13)20-8-9-21-15-3-1-2-12(10-15)11-16(18)19/h1-7,10H,8-9,11H2,(H,18,19).
What are the key properties of 2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid?
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid has a molecular weight of 306.75 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid is sourced from PubChem (CID 61398226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).