2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid

C20H13ClF3NO3 — CID 166089292

IUPAC2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)c(-c2cccc(OCc3ccc(Cl)cc3F)n2)cc1F
InChIInChI=1S/C20H13ClF3NO3/c21-13-5-4-11(15(22)8-13)10-28-19-3-1-2-18(25-19)14-9-16(23)12(6-17(14)24)7-20(26)27/h1-6,8-9H,7,10H2,(H,26,27)
InChIKeyRJUHTDNZCRUZTK-UHFFFAOYSA-N
MW407.78 g/mol
LogP5.03
Rot. Bonds6

About 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid

2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid (PubChem CID 166089292) has the molecular formula C20H13ClF3NO3 and a molecular weight of 407.78 g/mol. Its IUPAC name is 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid
PubChem CID166089292
Molecular FormulaC20H13ClF3NO3
Molecular Weight407.78 g/mol
Exact Mass407.05
IUPAC Name2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)c(-c2cccc(OCc3ccc(Cl)cc3F)n2)cc1F
InChIInChI=1S/C20H13ClF3NO3/c21-13-5-4-11(15(22)8-13)10-28-19-3-1-2-18(25-19)14-9-16(23)12(6-17(14)24)7-20(26)27/h1-6,8-9H,7,10H2,(H,26,27)
InChIKeyRJUHTDNZCRUZTK-UHFFFAOYSA-N
XLogP5.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.78
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid?
The IUPAC name of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid (CID 166089292) is 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid is O=C(O)Cc1cc(F)c(-c2cccc(OCc3ccc(Cl)cc3F)n2)cc1F.
What is the InChIKey of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid?
The InChIKey is RJUHTDNZCRUZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO3/c21-13-5-4-11(15(22)8-13)10-28-19-3-1-2-18(25-19)14-9-16(23)12(6-17(14)24)7-20(26)27/h1-6,8-9H,7,10H2,(H,26,27).
What are the key properties of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid?
2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid has a molecular weight of 407.78 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetic acid is sourced from PubChem (CID 166089292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).