ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate

C47H50F2O8 — CID 123950862

IUPACethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)CCC(F)(F)C1(OCc2ccccc2)OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C47H50F2O8/c1-2-52-42(50)28-29-46(48,49)47(56-34-40-26-16-7-17-27-40)45(55-33-39-24-14-6-15-25-39)44(54-32-38-22-12-5-13-23-38)43(53-31-37-20-10-4-11-21-37)41(57-47)35-51-30-36-18-8-3-9-19-36/h3-27,41,43-45H,2,28-35H2,1H3
InChIKeyAQAUQJPUZJTZNQ-UHFFFAOYSA-N
MW780.91 g/mol
LogP9.25
Rot. Bonds21

About ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate

ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (PubChem CID 123950862) has the molecular formula C47H50F2O8 and a molecular weight of 780.91 g/mol. Its IUPAC name is ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
PubChem CID123950862
Molecular FormulaC47H50F2O8
Molecular Weight780.91 g/mol
Exact Mass780.35
IUPAC Nameethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)CCC(F)(F)C1(OCc2ccccc2)OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C47H50F2O8/c1-2-52-42(50)28-29-46(48,49)47(56-34-40-26-16-7-17-27-40)45(55-33-39-24-14-6-15-25-39)44(54-32-38-22-12-5-13-23-38)43(53-31-37-20-10-4-11-21-37)41(57-47)35-51-30-36-18-8-3-9-19-36/h3-27,41,43-45H,2,28-35H2,1H3
InChIKeyAQAUQJPUZJTZNQ-UHFFFAOYSA-N
XLogP9.25
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.91
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The IUPAC name of ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (CID 123950862) is ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.
What is the SMILES notation for ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The canonical SMILES for ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is CCOC(=O)CCC(F)(F)C1(OCc2ccccc2)OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The InChIKey is AQAUQJPUZJTZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50F2O8/c1-2-52-42(50)28-29-46(48,49)47(56-34-40-26-16-7-17-27-40)45(55-33-39-24-14-6-15-25-39)44(54-32-38-22-12-5-13-23-38)43(53-31-37-20-10-4-11-21-37)41(57-47)35-51-30-36-18-8-3-9-19-36/h3-27,41,43-45H,2,28-35H2,1H3.
What are the key properties of ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate has a molecular weight of 780.91 g/mol, XLogP of 9.25, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-4-[2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is sourced from PubChem (CID 123950862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).