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

C20H12ClF4NO3 — CID 166089368

IUPAC2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)c(-c2ccc(F)c(OCc3ccc(Cl)cc3F)n2)cc1F
InChIInChI=1S/C20H12ClF4NO3/c21-12-2-1-10(15(23)7-12)9-29-20-14(22)3-4-18(26-20)13-8-16(24)11(5-17(13)25)6-19(27)28/h1-5,7-8H,6,9H2,(H,27,28)
InChIKeyNNQGLUPHJCNTAZ-UHFFFAOYSA-N
MW425.77 g/mol
LogP5.16
Rot. Bonds6

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

2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid (PubChem CID 166089368) has the molecular formula C20H12ClF4NO3 and a molecular weight of 425.77 g/mol. Its IUPAC name is 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid
PubChem CID166089368
Molecular FormulaC20H12ClF4NO3
Molecular Weight425.77 g/mol
Exact Mass425.04
IUPAC Name2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(F)c(-c2ccc(F)c(OCc3ccc(Cl)cc3F)n2)cc1F
InChIInChI=1S/C20H12ClF4NO3/c21-12-2-1-10(15(23)7-12)9-29-20-14(22)3-4-18(26-20)13-8-16(24)11(5-17(13)25)6-19(27)28/h1-5,7-8H,6,9H2,(H,27,28)
InChIKeyNNQGLUPHJCNTAZ-UHFFFAOYSA-N
XLogP5.16
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.77
LogP ≤ 55.16
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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid?
The IUPAC name of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid (CID 166089368) is 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid is O=C(O)Cc1cc(F)c(-c2ccc(F)c(OCc3ccc(Cl)cc3F)n2)cc1F.
What is the InChIKey of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid?
The InChIKey is NNQGLUPHJCNTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4NO3/c21-12-2-1-10(15(23)7-12)9-29-20-14(22)3-4-18(26-20)13-8-16(24)11(5-17(13)25)6-19(27)28/h1-5,7-8H,6,9H2,(H,27,28).
What are the key properties of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid?
2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid has a molecular weight of 425.77 g/mol, XLogP of 5.16, 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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]acetic acid is sourced from PubChem (CID 166089368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).