ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate

C26H26FNO4 — CID 118326577

IUPACethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cc(F)ccc2-c2ccc(C3COC3)nc2)cc1
InChIInChI=1S/C26H26FNO4/c1-2-31-26(29)12-5-18-3-8-23(9-4-18)32-17-20-13-22(27)7-10-24(20)19-6-11-25(28-14-19)21-15-30-16-21/h3-4,6-11,13-14,21H,2,5,12,15-17H2,1H3
InChIKeyNTTQRGBSKMRLMI-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.08
Rot. Bonds9

About ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate

ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate (PubChem CID 118326577) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate
PubChem CID118326577
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Nameethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cc(F)ccc2-c2ccc(C3COC3)nc2)cc1
InChIInChI=1S/C26H26FNO4/c1-2-31-26(29)12-5-18-3-8-23(9-4-18)32-17-20-13-22(27)7-10-24(20)19-6-11-25(28-14-19)21-15-30-16-21/h3-4,6-11,13-14,21H,2,5,12,15-17H2,1H3
InChIKeyNTTQRGBSKMRLMI-UHFFFAOYSA-N
XLogP5.08
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326658
ethyl 4-[5-[[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]methoxy]-2-pyridinyl]butanoate
CID 118326568
ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate
CID 118326639
3-[4-[[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 118326546
4-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]butan-2-one
CID 105371732
4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326571
3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 118326643
ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 90018758
ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate
CID 21269162
ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate
CID 118326518
ethyl 3-[4-(5-methyl-2-pyridinyl)phenyl]propanoate
CID 67182542
ethyl 3-[4-[[4-(1-fluoroethyl)phenyl]methoxy]phenyl]propanoate
CID 130351126

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate (CID 118326577) is ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cc(F)ccc2-c2ccc(C3COC3)nc2)cc1.
What is the InChIKey of ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate?
The InChIKey is NTTQRGBSKMRLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-2-31-26(29)12-5-18-3-8-23(9-4-18)32-17-20-13-22(27)7-10-24(20)19-6-11-25(28-14-19)21-15-30-16-21/h3-4,6-11,13-14,21H,2,5,12,15-17H2,1H3.
What are the key properties of ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate?
ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate has a molecular weight of 435.50 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 118326577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).