3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate

C18H19F2NO3 — CID 78848148

IUPAC3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate
SMILESO=C(CCc1ccc(OC(F)F)cc1)OCCCc1cccnc1
InChIInChI=1S/C18H19F2NO3/c19-18(20)24-16-8-5-14(6-9-16)7-10-17(22)23-12-2-4-15-3-1-11-21-13-15/h1,3,5-6,8-9,11,13,18H,2,4,7,10,12H2
InChIKeyDMHNRCJXYYAGFX-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.79
Rot. Bonds9

About 3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate

3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate (PubChem CID 78848148) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate
PubChem CID78848148
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate
SMILESO=C(CCc1ccc(OC(F)F)cc1)OCCCc1cccnc1
InChIInChI=1S/C18H19F2NO3/c19-18(20)24-16-8-5-14(6-9-16)7-10-17(22)23-12-2-4-15-3-1-11-21-13-15/h1,3,5-6,8-9,11,13,18H,2,4,7,10,12H2
InChIKeyDMHNRCJXYYAGFX-UHFFFAOYSA-N
XLogP3.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)propanamide
CID 35556031
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 78772685
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 36873297
3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
CID 78831559
3-pyridin-3-ylpropyl 3-cyclopentylpropanoate
CID 78842165
3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 78772613
3-(3-pyridin-3-ylpropoxy)propanoic acid
CID 21282788
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate
CID 102125531
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268
3-pyridin-3-ylpropyl 2-cyclohexylacetate
CID 78842305

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate?
The IUPAC name of 3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate (CID 78848148) is 3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate?
The canonical SMILES for 3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate is O=C(CCc1ccc(OC(F)F)cc1)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate?
The InChIKey is DMHNRCJXYYAGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO3/c19-18(20)24-16-8-5-14(6-9-16)7-10-17(22)23-12-2-4-15-3-1-11-21-13-15/h1,3,5-6,8-9,11,13,18H,2,4,7,10,12H2.
What are the key properties of 3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate?
3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate has a molecular weight of 335.35 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 78848148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).