benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate

C18H18F2O3 — CID 171833028

IUPACbenzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate
SMILESCOc1ccc(F)c(F)c1C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18F2O3/c1-18(2,15-14(22-3)10-9-13(19)16(15)20)17(21)23-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeySPXJYXKGKBGDFA-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.99
Rot. Bonds5

About benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate

benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate (PubChem CID 171833028) has the molecular formula C18H18F2O3 and a molecular weight of 320.33 g/mol. Its IUPAC name is benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate
PubChem CID171833028
Molecular FormulaC18H18F2O3
Molecular Weight320.33 g/mol
Exact Mass320.12
IUPAC Namebenzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate
SMILESCOc1ccc(F)c(F)c1C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18F2O3/c1-18(2,15-14(22-3)10-9-13(19)16(15)20)17(21)23-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeySPXJYXKGKBGDFA-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
2-(2,3-difluoro-6-methoxyphenyl)propan-2-amine
CID 83410012
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 2,3-difluorobenzoate
CID 62867579
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl 2-amino-2-methylpentanoate
CID 61276990
dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate
CID 166585462
(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate
CID 7235683
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate?
The IUPAC name of benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate (CID 171833028) is benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate.
What is the SMILES notation for benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate?
The canonical SMILES for benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate is COc1ccc(F)c(F)c1C(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate?
The InChIKey is SPXJYXKGKBGDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O3/c1-18(2,15-14(22-3)10-9-13(19)16(15)20)17(21)23-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3.
What are the key properties of benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate?
benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate has a molecular weight of 320.33 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 171833028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).