[2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate

C31H20F4N2O2 — CID 145051582

IUPAC[2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate
SMILESCC(c1cc(F)cc(F)c1-c1ccccn1)c1cc(F)cc(F)c1-c1ccccc1OC(=O)c1ccccn1
InChIInChI=1S/C31H20F4N2O2/c1-18(23-15-20(33)17-25(35)30(23)26-9-4-6-12-36-26)22-14-19(32)16-24(34)29(22)21-8-2-3-11-28(21)39-31(38)27-10-5-7-13-37-27/h2-18H,1H3
InChIKeyZRDYZBGPUZDMBO-UHFFFAOYSA-N
MW528.51 g/mol
LogP7.74
Rot. Bonds6

About [2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate

[2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate (PubChem CID 145051582) has the molecular formula C31H20F4N2O2 and a molecular weight of 528.51 g/mol. Its IUPAC name is [2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate
PubChem CID145051582
Molecular FormulaC31H20F4N2O2
Molecular Weight528.51 g/mol
Exact Mass528.15
IUPAC Name[2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate
SMILESCC(c1cc(F)cc(F)c1-c1ccccn1)c1cc(F)cc(F)c1-c1ccccc1OC(=O)c1ccccn1
InChIInChI=1S/C31H20F4N2O2/c1-18(23-15-20(33)17-25(35)30(23)26-9-4-6-12-36-26)22-14-19(32)16-24(34)29(22)21-8-2-3-11-28(21)39-31(38)27-10-5-7-13-37-27/h2-18H,1H3
InChIKeyZRDYZBGPUZDMBO-UHFFFAOYSA-N
XLogP7.74
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Alpha-tocopherol 5-n-butyl-2-pyridinecarboxylate
CID 134999
2-Pyridinecarboxylic acid, 5-(phenylmethyl)-, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester
CID 3069871
2-Isoquinolin-3-yl-chromen-4-one
CID 67193464
Ethyl 4-(4-ethoxyphenyl)pyridine-2-carboxylate
CID 162649952
8-(2-Phenoxyphenyl)-2-pyridin-4-ylpyrano[2,3-c]pyridin-4-one
CID 134807891
2-Pyridylmethyl 4-(naphthyloxymethyl)benzoate
CID 1223078
Picolinic acid, 5-(alpha,alpha,alpha-trifluoro-o-tolyloxy)-, 5-indanyl ester
CID 3055241
Picolinic acid, 5-(alpha,alpha,alpha-trifluoro-o-tolyloxy)-, calcium salt (2:1)
CID 24841933
Isoquinolin-1-yl(4-methoxyphenyl)methyl 2-fluorobenzoate
CID 3473166
2-Fluorophenyl 4-(5-pentylpyridin-2-yl)benzoate
CID 4539089
[2-methoxy-4-[(2R,3S)-4-[3-methoxy-4-(pyridine-2-carbonyloxy)phenyl]-2,3-dimethylbutyl]phenyl] pyridine-2-carboxylate
CID 137640268
[(4aS,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] pyridine-2-carboxylate
CID 168272413

Frequently Asked Questions

What is the IUPAC name of [2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate?
The IUPAC name of [2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate (CID 145051582) is [2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate is CC(c1cc(F)cc(F)c1-c1ccccn1)c1cc(F)cc(F)c1-c1ccccc1OC(=O)c1ccccn1.
What is the InChIKey of [2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate?
The InChIKey is ZRDYZBGPUZDMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F4N2O2/c1-18(23-15-20(33)17-25(35)30(23)26-9-4-6-12-36-26)22-14-19(32)16-24(34)29(22)21-8-2-3-11-28(21)39-31(38)27-10-5-7-13-37-27/h2-18H,1H3.
What are the key properties of [2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate?
[2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate has a molecular weight of 528.51 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[1-(3,5-difluoro-2-pyridin-2-ylphenyl)ethyl]-4,6-difluorophenyl]phenyl] pyridine-2-carboxylate is sourced from PubChem (CID 145051582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).