3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid

C26H22FNO3 — CID 118326643

IUPAC3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
SMILESN#CC1(c2ccc(-c3ccc(F)cc3COc3ccc(CCC(=O)O)cc3)cc2)CC1
InChIInChI=1S/C26H22FNO3/c27-22-8-11-24(19-4-6-21(7-5-19)26(17-28)13-14-26)20(15-22)16-31-23-9-1-18(2-10-23)3-12-25(29)30/h1-2,4-11,15H,3,12-14,16H2,(H,29,30)
InChIKeyWNBKMSADWWVPOS-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.64
Rot. Bonds8

About 3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid

3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid (PubChem CID 118326643) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
PubChem CID118326643
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
SMILESN#CC1(c2ccc(-c3ccc(F)cc3COc3ccc(CCC(=O)O)cc3)cc2)CC1
InChIInChI=1S/C26H22FNO3/c27-22-8-11-24(19-4-6-21(7-5-19)26(17-28)13-14-26)20(15-22)16-31-23-9-1-18(2-10-23)3-12-25(29)30/h1-2,4-11,15H,3,12-14,16H2,(H,29,30)
InChIKeyWNBKMSADWWVPOS-UHFFFAOYSA-N
XLogP5.64
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 118326546
ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate
CID 118326639
4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326571
4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326658
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 166453420
4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326562
ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate
CID 118326577
4-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]butan-2-one
CID 105371732
3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid
CID 166374802
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
4-[4-[[5-fluoro-2-(7-methylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)phenyl]methoxy]phenyl]butanoic acid
CID 118326504

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid (CID 118326643) is 3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid is N#CC1(c2ccc(-c3ccc(F)cc3COc3ccc(CCC(=O)O)cc3)cc2)CC1.
What is the InChIKey of 3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid?
The InChIKey is WNBKMSADWWVPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3/c27-22-8-11-24(19-4-6-21(7-5-19)26(17-28)13-14-26)20(15-22)16-31-23-9-1-18(2-10-23)3-12-25(29)30/h1-2,4-11,15H,3,12-14,16H2,(H,29,30).
What are the key properties of 3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid?
3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid has a molecular weight of 415.46 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118326643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).