ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate

C31H34F2O4 — CID 144525553

IUPACethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1CC(OCc2ccccc2)C(Cc2ccccc2)C(CCc2ccccc2)O1
InChIInChI=1S/C31H34F2O4/c1-2-35-30(34)31(32,33)29-21-28(36-22-25-16-10-5-11-17-25)26(20-24-14-8-4-9-15-24)27(37-29)19-18-23-12-6-3-7-13-23/h3-17,26-29H,2,18-22H2,1H3
InChIKeyFVGYVAXQXRWCMO-UHFFFAOYSA-N
MW508.61 g/mol
LogP6.42
Rot. Bonds11

About ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate

ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate (PubChem CID 144525553) has the molecular formula C31H34F2O4 and a molecular weight of 508.61 g/mol. Its IUPAC name is ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate
PubChem CID144525553
Molecular FormulaC31H34F2O4
Molecular Weight508.61 g/mol
Exact Mass508.24
IUPAC Nameethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1CC(OCc2ccccc2)C(Cc2ccccc2)C(CCc2ccccc2)O1
InChIInChI=1S/C31H34F2O4/c1-2-35-30(34)31(32,33)29-21-28(36-22-25-16-10-5-11-17-25)26(20-24-14-8-4-9-15-24)27(37-29)19-18-23-12-6-3-7-13-23/h3-17,26-29H,2,18-22H2,1H3
InChIKeyFVGYVAXQXRWCMO-UHFFFAOYSA-N
XLogP6.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate with MolForge

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Related Compounds

(2R,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323488
6-[2-(8-Benzyloxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44461273
6-{2-[8-(4-Fluoro-benzyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461474
16-(4-Fluorophenyl)-15-oxadispiro[5.1.5.3]hexadecane-7,14-dione
CID 573696
(2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323131
(2S,3S)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323133
(2R,3S)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323348
4-Ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione
CID 573634
6-(2-(8-((4-fluorobenzyl)oxy)-1,2,6,7,8,8a-hexahydro-2,6-dimethyl-1-naphthyl)ethyl)-4-hydroxy-3,4,5,6-tetrahydro-2H-pyran-2-one
CID 133260
(2S,3S,5R)-5-(benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid
CID 10479487
ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 58004513
Ethyl 2,2-difluoro-2-[2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 85083965

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate (CID 144525553) is ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)C1CC(OCc2ccccc2)C(Cc2ccccc2)C(CCc2ccccc2)O1.
What is the InChIKey of ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate?
The InChIKey is FVGYVAXQXRWCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2O4/c1-2-35-30(34)31(32,33)29-21-28(36-22-25-16-10-5-11-17-25)26(20-24-14-8-4-9-15-24)27(37-29)19-18-23-12-6-3-7-13-23/h3-17,26-29H,2,18-22H2,1H3.
What are the key properties of ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate?
ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate has a molecular weight of 508.61 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate is sourced from PubChem (CID 144525553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).