[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate

C20H17F2NO3 — CID 9203305

IUPAC[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate
SMILESO=C(OCC(=O)N1CC=C(c2ccccc2)CC1)c1c(F)cccc1F
InChIInChI=1S/C20H17F2NO3/c21-16-7-4-8-17(22)19(16)20(25)26-13-18(24)23-11-9-15(10-12-23)14-5-2-1-3-6-14/h1-9H,10-13H2
InChIKeyPQDPDWOLXBOGAX-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.44
Rot. Bonds4

About [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate

[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate (PubChem CID 9203305) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate
PubChem CID9203305
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate
SMILESO=C(OCC(=O)N1CC=C(c2ccccc2)CC1)c1c(F)cccc1F
InChIInChI=1S/C20H17F2NO3/c21-16-7-4-8-17(22)19(16)20(25)26-13-18(24)23-11-9-15(10-12-23)14-5-2-1-3-6-14/h1-9H,10-13H2
InChIKeyPQDPDWOLXBOGAX-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,5-dichlorobenzoate
CID 9203021
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,3-dimethylbenzoate
CID 9079467
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,3-dichlorobenzoate
CID 9202959
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-phenoxyacetate
CID 9018269
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 9201424
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-(2-chloro-4-fluorophenoxy)acetate
CID 8565655
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8578167
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-(3-methoxyphenyl)acetate
CID 9346949
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-(1H-indol-3-yl)acetate
CID 9017616
3-amino-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 64685858
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8577130

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate (CID 9203305) is [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate is O=C(OCC(=O)N1CC=C(c2ccccc2)CC1)c1c(F)cccc1F.
What is the InChIKey of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate?
The InChIKey is PQDPDWOLXBOGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3/c21-16-7-4-8-17(22)19(16)20(25)26-13-18(24)23-11-9-15(10-12-23)14-5-2-1-3-6-14/h1-9H,10-13H2.
What are the key properties of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate?
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate has a molecular weight of 357.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 9203305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).