benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate

C22H24F2O4 — CID 70398626

IUPACbenzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(F)(F)c1ccc(CCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H24F2O4/c1-21(2,3)28-20(26)22(23,24)18-12-9-16(10-13-18)11-14-19(25)27-15-17-7-5-4-6-8-17/h4-10,12-13H,11,14-15H2,1-3H3
InChIKeyINPNJCDNZUUKLA-UHFFFAOYSA-N
MW390.43 g/mol
LogP4.80
Rot. Bonds7

About benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate

benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate (PubChem CID 70398626) has the molecular formula C22H24F2O4 and a molecular weight of 390.43 g/mol. Its IUPAC name is benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
PubChem CID70398626
Molecular FormulaC22H24F2O4
Molecular Weight390.43 g/mol
Exact Mass390.16
IUPAC Namebenzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(F)(F)c1ccc(CCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H24F2O4/c1-21(2,3)28-20(26)22(23,24)18-12-9-16(10-13-18)11-14-19(25)27-15-17-7-5-4-6-8-17/h4-10,12-13H,11,14-15H2,1-3H3
InChIKeyINPNJCDNZUUKLA-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[4-(aminooxymethyl)phenyl]-2,2-difluoroacetate
CID 59479138
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
CID 175248355
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate
CID 162747304
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl 3-phenylpropanoate
CID 102575732
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
CID 143560152
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
CID 91201877

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate?
The IUPAC name of benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate (CID 70398626) is benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate.
What is the SMILES notation for benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate?
The canonical SMILES for benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate is CC(C)(C)OC(=O)C(F)(F)c1ccc(CCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate?
The InChIKey is INPNJCDNZUUKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O4/c1-21(2,3)28-20(26)22(23,24)18-12-9-16(10-13-18)11-14-19(25)27-15-17-7-5-4-6-8-17/h4-10,12-13H,11,14-15H2,1-3H3.
What are the key properties of benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate?
benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate has a molecular weight of 390.43 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate is sourced from PubChem (CID 70398626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).