benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate

C25H19F2NO3 — CID 67870923

IUPACbenzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate
SMILESCOc1nc(-c2ccc3ccccc3c2)ccc1C(F)(F)C(=O)OCc1ccccc1
InChIInChI=1S/C25H19F2NO3/c1-30-23-21(25(26,27)24(29)31-16-17-7-3-2-4-8-17)13-14-22(28-23)20-12-11-18-9-5-6-10-19(18)15-20/h2-15H,16H2,1H3
InChIKeyNDNDAPIXCVXUGC-UHFFFAOYSA-N
MW419.43 g/mol
LogP5.75
Rot. Bonds6

About benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate

benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate (PubChem CID 67870923) has the molecular formula C25H19F2NO3 and a molecular weight of 419.43 g/mol. Its IUPAC name is benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate.

Molecular Properties

Compound Namebenzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate
PubChem CID67870923
Molecular FormulaC25H19F2NO3
Molecular Weight419.43 g/mol
Exact Mass419.13
IUPAC Namebenzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate
SMILESCOc1nc(-c2ccc3ccccc3c2)ccc1C(F)(F)C(=O)OCc1ccccc1
InChIInChI=1S/C25H19F2NO3/c1-30-23-21(25(26,27)24(29)31-16-17-7-3-2-4-8-17)13-14-22(28-23)20-12-11-18-9-5-6-10-19(18)15-20/h2-15H,16H2,1H3
InChIKeyNDNDAPIXCVXUGC-UHFFFAOYSA-N
XLogP5.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)-2-oxoacetate
CID 67871551
ethyl 2-hydroxy-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate
CID 54373784
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
benzyl (2R)-2-amino-2-methyl-3-naphthalen-2-ylpropanoate
CID 164676045
benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate
CID 166840163
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,2-difluoro-2-naphthalen-1-ylacetate
CID 166357169
benzyl (2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoate
CID 54235669
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
(4-methoxyphenyl)methyl 2,2-difluoro-2-sulfanylacetate
CID 163433987
2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 170096210
1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate
CID 91717272

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate?
The IUPAC name of benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate (CID 67870923) is benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate.
What is the SMILES notation for benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate?
The canonical SMILES for benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate is COc1nc(-c2ccc3ccccc3c2)ccc1C(F)(F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate?
The InChIKey is NDNDAPIXCVXUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO3/c1-30-23-21(25(26,27)24(29)31-16-17-7-3-2-4-8-17)13-14-22(28-23)20-12-11-18-9-5-6-10-19(18)15-20/h2-15H,16H2,1H3.
What are the key properties of benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate?
benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate has a molecular weight of 419.43 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate is sourced from PubChem (CID 67870923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).