ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate

C28H30F2O4 — CID 21265696

IUPACethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(CC(COCc2ccccc2)COCc2ccccc2)cc1
InChIInChI=1S/C28H30F2O4/c1-2-34-27(31)28(29,30)26-15-13-22(14-16-26)17-25(20-32-18-23-9-5-3-6-10-23)21-33-19-24-11-7-4-8-12-24/h3-16,25H,2,17-21H2,1H3
InChIKeyLEGQJOCCWRPASG-UHFFFAOYSA-N
MW468.54 g/mol
LogP5.93
Rot. Bonds13

About ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate

ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate (PubChem CID 21265696) has the molecular formula C28H30F2O4 and a molecular weight of 468.54 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate
PubChem CID21265696
Molecular FormulaC28H30F2O4
Molecular Weight468.54 g/mol
Exact Mass468.21
IUPAC Nameethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(CC(COCc2ccccc2)COCc2ccccc2)cc1
InChIInChI=1S/C28H30F2O4/c1-2-34-27(31)28(29,30)26-15-13-22(14-16-26)17-25(20-32-18-23-9-5-3-6-10-23)21-33-19-24-11-7-4-8-12-24/h3-16,25H,2,17-21H2,1H3
InChIKeyLEGQJOCCWRPASG-UHFFFAOYSA-N
XLogP5.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate with MolForge

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Related Compounds

benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
2-[(4-methylphenyl)methyl]-3-phenylmethoxypropan-1-ol
CID 102940890
ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
CID 125472129
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162307601
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate
CID 137333418
ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate
CID 118254752
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 15953694

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate (CID 21265696) is ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate is CCOC(=O)C(F)(F)c1ccc(CC(COCc2ccccc2)COCc2ccccc2)cc1.
What is the InChIKey of ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate?
The InChIKey is LEGQJOCCWRPASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2O4/c1-2-34-27(31)28(29,30)26-15-13-22(14-16-26)17-25(20-32-18-23-9-5-3-6-10-23)21-33-19-24-11-7-4-8-12-24/h3-16,25H,2,17-21H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate?
ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate has a molecular weight of 468.54 g/mol, XLogP of 5.93, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate is sourced from PubChem (CID 21265696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).