methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate

C19H19F2NO3 — CID 5215629

IUPACmethyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)c1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C19H19F2NO3/c1-11-7-5-8-12(2)17(11)22(13(3)19(24)25-4)18(23)16-14(20)9-6-10-15(16)21/h5-10,13H,1-4H3
InChIKeyNGPOVSSPZJDOIH-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.79
Rot. Bonds4

About methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate

methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate (PubChem CID 5215629) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate
PubChem CID5215629
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)c1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C19H19F2NO3/c1-11-7-5-8-12(2)17(11)22(13(3)19(24)25-4)18(23)16-14(20)9-6-10-15(16)21/h5-10,13H,1-4H3
InChIKeyNGPOVSSPZJDOIH-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate (CID 5215629) is methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate is COC(=O)C(C)N(C(=O)c1c(F)cccc1F)c1c(C)cccc1C.
What is the InChIKey of methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate?
The InChIKey is NGPOVSSPZJDOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-11-7-5-8-12(2)17(11)22(13(3)19(24)25-4)18(23)16-14(20)9-6-10-15(16)21/h5-10,13H,1-4H3.
What are the key properties of methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate?
methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate has a molecular weight of 347.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(2,6-difluorobenzoyl)-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 5215629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).