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

C21H22F2O4 — CID 158363505

IUPACbenzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1c(F)ccc(CC(=O)OCc2ccccc2)c1F
InChIInChI=1S/C21H22F2O4/c1-21(2,3)27-19(25)12-16-17(22)10-9-15(20(16)23)11-18(24)26-13-14-7-5-4-6-8-14/h4-10H,11-13H2,1-3H3
InChIKeyNVGPZAYIBSTPHF-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.13
Rot. Bonds6

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

benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate (PubChem CID 158363505) has the molecular formula C21H22F2O4 and a molecular weight of 376.40 g/mol. Its IUPAC name is benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate
PubChem CID158363505
Molecular FormulaC21H22F2O4
Molecular Weight376.40 g/mol
Exact Mass376.15
IUPAC Namebenzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1c(F)ccc(CC(=O)OCc2ccccc2)c1F
InChIInChI=1S/C21H22F2O4/c1-21(2,3)27-19(25)12-16-17(22)10-9-15(20(16)23)11-18(24)26-13-14-7-5-4-6-8-14/h4-10H,11-13H2,1-3H3
InChIKeyNVGPZAYIBSTPHF-UHFFFAOYSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid
CID 175246524
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
CID 91201877
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
benzyl carbamate;tert-butyl 3-fluoropropanoate
CID 142900650
[4-[[2-(2-fluorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-fluorophenyl)acetate
CID 23737434
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate?
The IUPAC name of benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate (CID 158363505) is benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate.
What is the SMILES notation for benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate?
The canonical SMILES for benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1c(F)ccc(CC(=O)OCc2ccccc2)c1F.
What is the InChIKey of benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate?
The InChIKey is NVGPZAYIBSTPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O4/c1-21(2,3)27-19(25)12-16-17(22)10-9-15(20(16)23)11-18(24)26-13-14-7-5-4-6-8-14/h4-10H,11-13H2,1-3H3.
What are the key properties of benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate?
benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate has a molecular weight of 376.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2,4-difluoro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]acetate is sourced from PubChem (CID 158363505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).