4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid

C26H23F3O3 — CID 118326571

IUPAC4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc([C@H]3CC3(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)/t24-/m1/s1
InChIKeyNEWDCHWVOYPXKG-XMMPIXPASA-N
MW440.46 g/mol
LogP6.60
Rot. Bonds9

About 4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326571) has the molecular formula C26H23F3O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
PubChem CID118326571
Molecular FormulaC26H23F3O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc([C@H]3CC3(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)/t24-/m1/s1
InChIKeyNEWDCHWVOYPXKG-XMMPIXPASA-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

Analyze 4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid with MolForge

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Related Compounds

4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326658
4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326562
3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 118326643
3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 118326546
4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid
CID 118326504
4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid
CID 67208829
ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate
CID 118326577
4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 123340790
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
4-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]butan-2-one
CID 105371732
4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
CID 175189091
3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 166453420

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid (CID 118326571) is 4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc([C@H]3CC3(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The InChIKey is NEWDCHWVOYPXKG-XMMPIXPASA-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)/t24-/m1/s1.
What are the key properties of 4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-[4-[(1R)-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-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).