2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid

C21H16ClFO4 — CID 59803449

IUPAC2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)cc(Oc2cccc(-c3ccc(F)cc3Cl)c2)c1
InChIInChI=1S/C21H16ClFO4/c1-26-17-7-13(9-21(24)25)8-18(12-17)27-16-4-2-3-14(10-16)19-6-5-15(23)11-20(19)22/h2-8,10-12H,9H2,1H3,(H,24,25)
InChIKeyMBLQWVTYCJEEQI-UHFFFAOYSA-N
MW386.81 g/mol
LogP5.57
Rot. Bonds6

About 2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid

2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid (PubChem CID 59803449) has the molecular formula C21H16ClFO4 and a molecular weight of 386.81 g/mol. Its IUPAC name is 2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid
PubChem CID59803449
Molecular FormulaC21H16ClFO4
Molecular Weight386.81 g/mol
Exact Mass386.07
IUPAC Name2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)cc(Oc2cccc(-c3ccc(F)cc3Cl)c2)c1
InChIInChI=1S/C21H16ClFO4/c1-26-17-7-13(9-21(24)25)8-18(12-17)27-16-4-2-3-14(10-16)19-6-5-15(23)11-20(19)22/h2-8,10-12H,9H2,1H3,(H,24,25)
InChIKeyMBLQWVTYCJEEQI-UHFFFAOYSA-N
XLogP5.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.81
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-4-(3-methoxyphenyl)phenyl]acetic acid
CID 176516046
2-[3-(2-chloro-4-fluorophenyl)phenyl]acetic acid
CID 155508313
2-[3-[3-(2,4-difluorophenyl)phenoxy]phenyl]acetic acid
CID 59803406
2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59803462
2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid
CID 25062184
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-[3-fluoro-5-(3-methoxyphenyl)phenyl]acetic acid
CID 165436057
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2-[3-ethoxy-5-[3-[2-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820289
2-[5-(2-chloro-4-fluorophenyl)-2-fluorophenyl]acetic acid
CID 176548281
2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
CID 59803474
2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
CID 59803433

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid (CID 59803449) is 2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid is COc1cc(CC(=O)O)cc(Oc2cccc(-c3ccc(F)cc3Cl)c2)c1.
What is the InChIKey of 2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid?
The InChIKey is MBLQWVTYCJEEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFO4/c1-26-17-7-13(9-21(24)25)8-18(12-17)27-16-4-2-3-14(10-16)19-6-5-15(23)11-20(19)22/h2-8,10-12H,9H2,1H3,(H,24,25).
What are the key properties of 2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid?
2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid has a molecular weight of 386.81 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-chloro-4-fluorophenyl)phenoxy]-5-methoxyphenyl]acetic acid is sourced from PubChem (CID 59803449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).