3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid

C20H20FNO5 — CID 18443498

IUPAC3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(OCCCOc2ccc(C#N)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C20H20FNO5/c1-25-19(20(23)24)11-14-3-6-16(7-4-14)26-9-2-10-27-17-8-5-15(13-22)18(21)12-17/h3-8,12,19H,2,9-11H2,1H3,(H,23,24)
InChIKeyPTTGWJHZSGBIKK-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.19
Rot. Bonds10

About 3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid

3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 18443498) has the molecular formula C20H20FNO5 and a molecular weight of 373.38 g/mol. Its IUPAC name is 3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid
PubChem CID18443498
Molecular FormulaC20H20FNO5
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Name3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(OCCCOc2ccc(C#N)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C20H20FNO5/c1-25-19(20(23)24)11-14-3-6-16(7-4-14)26-9-2-10-27-17-8-5-15(13-22)18(21)12-17/h3-8,12,19H,2,9-11H2,1H3,(H,23,24)
InChIKeyPTTGWJHZSGBIKK-UHFFFAOYSA-N
XLogP3.19
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tesaglitazar
CID 208901
Cyhalofop-butyl
CID 180089
Naveglitazar
CID 9888484
Satigrel
CID 65913
LT175
CID 11483970
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
CID 11149906
Cyhalofop
CID 15118048
(S)-2-Ethoxy-3-{4-[(Z)-3-(4-fluoro-phenyl)-3-phenyl-allyloxy]-phenyl}-propionic acid
CID 44321201
(S)-3-[4-(3,3-Diphenyl-allyloxy)-phenyl]-2-ethoxy-propionic acid
CID 44321440
(S)-3-{4-[3,3-Bis-(4-methoxy-phenyl)-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44321463
(S)-3-[4-(3,3-Di-p-tolyl-allyloxy)-phenyl]-2-ethoxy-propionic acid
CID 44321573
(S)-2-Ethoxy-3-{4-[(E)-3-(4-fluoro-phenyl)-3-phenyl-allyloxy]-phenyl}-propionic acid
CID 44321655

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
The IUPAC name of 3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid (CID 18443498) is 3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for 3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid is COC(Cc1ccc(OCCCOc2ccc(C#N)c(F)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
The InChIKey is PTTGWJHZSGBIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5/c1-25-19(20(23)24)11-14-3-6-16(7-4-14)26-9-2-10-27-17-8-5-15(13-22)18(21)12-17/h3-8,12,19H,2,9-11H2,1H3,(H,23,24).
What are the key properties of 3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 373.38 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-cyano-3-fluorophenoxy)propoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 18443498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).