benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate

C28H27F3O4 — CID 66634546

IUPACbenzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate
SMILESCCC(Cc1cc(C(F)(F)F)ccc1-c1cccc(CC(=O)OC)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H27F3O4/c1-3-21(27(33)35-18-19-8-5-4-6-9-19)16-23-17-24(28(29,30)31)12-13-25(23)22-11-7-10-20(14-22)15-26(32)34-2/h4-14,17,21H,3,15-16,18H2,1-2H3
InChIKeyPDYVKGAOXBVDJL-UHFFFAOYSA-N
MW484.51 g/mol
LogP6.40
Rot. Bonds9

About benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate

benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate (PubChem CID 66634546) has the molecular formula C28H27F3O4 and a molecular weight of 484.51 g/mol. Its IUPAC name is benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate
PubChem CID66634546
Molecular FormulaC28H27F3O4
Molecular Weight484.51 g/mol
Exact Mass484.19
IUPAC Namebenzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate
SMILESCCC(Cc1cc(C(F)(F)F)ccc1-c1cccc(CC(=O)OC)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H27F3O4/c1-3-21(27(33)35-18-19-8-5-4-6-9-19)16-23-17-24(28(29,30)31)12-13-25(23)22-11-7-10-20(14-22)15-26(32)34-2/h4-14,17,21H,3,15-16,18H2,1-2H3
InChIKeyPDYVKGAOXBVDJL-UHFFFAOYSA-N
XLogP6.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate?
The IUPAC name of benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate (CID 66634546) is benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate.
What is the SMILES notation for benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate?
The canonical SMILES for benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate is CCC(Cc1cc(C(F)(F)F)ccc1-c1cccc(CC(=O)OC)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate?
The InChIKey is PDYVKGAOXBVDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O4/c1-3-21(27(33)35-18-19-8-5-4-6-9-19)16-23-17-24(28(29,30)31)12-13-25(23)22-11-7-10-20(14-22)15-26(32)34-2/h4-14,17,21H,3,15-16,18H2,1-2H3.
What are the key properties of benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate?
benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate has a molecular weight of 484.51 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate is sourced from PubChem (CID 66634546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).