4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid

C26H23F3O3 — CID 118326543

IUPAC4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CC3(F)F)cc2)cc1
InChIInChI=1S/C26H23F3O3/c27-21-10-13-23(18-6-8-19(9-7-18)24-15-26(24,28)29)20(14-21)16-32-22-11-4-17(5-12-22)2-1-3-25(30)31/h4-14,24H,1-3,15-16H2,(H,30,31)
InChIKeyNEWDCHWVOYPXKG-UHFFFAOYSA-N
MW440.46 g/mol
LogP6.60
Rot. Bonds9

About 4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326543) has the molecular formula C26H23F3O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
PubChem CID118326543
Molecular FormulaC26H23F3O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CC3(F)F)cc2)cc1
InChIInChI=1S/C26H23F3O3/c27-21-10-13-23(18-6-8-19(9-7-18)24-15-26(24,28)29)20(14-21)16-32-22-11-4-17(5-12-22)2-1-3-25(30)31/h4-14,24H,1-3,15-16H2,(H,30,31)
InChIKeyNEWDCHWVOYPXKG-UHFFFAOYSA-N
XLogP6.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid (CID 118326543) is 4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CC3(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The InChIKey is NEWDCHWVOYPXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O3/c27-21-10-13-23(18-6-8-19(9-7-18)24-15-26(24,28)29)20(14-21)16-32-22-11-4-17(5-12-22)2-1-3-25(30)31/h4-14,24H,1-3,15-16H2,(H,30,31).
What are the key properties of 4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid has a molecular weight of 440.46 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[4-(2,2-difluorocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).