ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

C31H33F2NO7 — CID 123732325

IUPACethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1N=O
InChIInChI=1S/C31H33F2NO7/c1-2-38-30(35)31(32,33)29-26(34-36)28(40-20-24-16-10-5-11-17-24)27(39-19-23-14-8-4-9-15-23)25(41-29)21-37-18-22-12-6-3-7-13-22/h3-17,25-29H,2,18-21H2,1H3
InChIKeyNZYTZMAKYOPHMM-UHFFFAOYSA-N
MW569.60 g/mol
LogP5.47
Rot. Bonds14

About ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (PubChem CID 123732325) has the molecular formula C31H33F2NO7 and a molecular weight of 569.60 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
PubChem CID123732325
Molecular FormulaC31H33F2NO7
Molecular Weight569.60 g/mol
Exact Mass569.22
IUPAC Nameethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)C(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1N=O
InChIInChI=1S/C31H33F2NO7/c1-2-38-30(35)31(32,33)29-26(34-36)28(40-20-24-16-10-5-11-17-24)27(39-19-23-14-8-4-9-15-23)25(41-29)21-37-18-22-12-6-3-7-13-22/h3-17,25-29H,2,18-21H2,1H3
InChIKeyNZYTZMAKYOPHMM-UHFFFAOYSA-N
XLogP5.47
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (CID 123732325) is ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is CCOC(=O)C(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1N=O.
What is the InChIKey of ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The InChIKey is NZYTZMAKYOPHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2NO7/c1-2-38-30(35)31(32,33)29-26(34-36)28(40-20-24-16-10-5-11-17-24)27(39-19-23-14-8-4-9-15-23)25(41-29)21-37-18-22-12-6-3-7-13-22/h3-17,25-29H,2,18-21H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate has a molecular weight of 569.60 g/mol, XLogP of 5.47, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[3-nitroso-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 123732325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).