methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate

C16H15F2NO4 — CID 31710734

IUPACmethyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2cc(F)cc(F)c2)oc1C
InChIInChI=1S/C16H15F2NO4/c1-9-14(16(21)22-3)7-13(23-9)8-19(2)15(20)10-4-11(17)6-12(18)5-10/h4-7H,8H2,1-3H3
InChIKeyJRYHPIHBGLKYQT-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.93
Rot. Bonds4

About methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 31710734) has the molecular formula C16H15F2NO4 and a molecular weight of 323.30 g/mol. Its IUPAC name is methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID31710734
Molecular FormulaC16H15F2NO4
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Namemethyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2cc(F)cc(F)c2)oc1C
InChIInChI=1S/C16H15F2NO4/c1-9-14(16(21)22-3)7-13(23-9)8-19(2)15(20)10-4-11(17)6-12(18)5-10/h4-7H,8H2,1-3H3
InChIKeyJRYHPIHBGLKYQT-UHFFFAOYSA-N
XLogP2.93
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 31710734) is methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)c2cc(F)cc(F)c2)oc1C.
What is the InChIKey of methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is JRYHPIHBGLKYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO4/c1-9-14(16(21)22-3)7-13(23-9)8-19(2)15(20)10-4-11(17)6-12(18)5-10/h4-7H,8H2,1-3H3.
What are the key properties of methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 323.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 31710734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).