methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate

C22H21F2NO4 — CID 58824166

IUPACmethyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(CN(C)c2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1
InChIInChI=1S/C22H21F2NO4/c1-14-17(12-20(28-14)21(26)27-3)13-25(2)18-8-4-15(5-9-18)16-6-10-19(11-7-16)29-22(23)24/h4-12,22H,13H2,1-3H3
InChIKeyRNIHZLXHSPESJS-UHFFFAOYSA-N
MW401.41 g/mol
LogP5.28
Rot. Bonds7

About methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate

methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate (PubChem CID 58824166) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate
PubChem CID58824166
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Namemethyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(CN(C)c2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1
InChIInChI=1S/C22H21F2NO4/c1-14-17(12-20(28-14)21(26)27-3)13-25(2)18-8-4-15(5-9-18)16-6-10-19(11-7-16)29-22(23)24/h4-12,22H,13H2,1-3H3
InChIKeyRNIHZLXHSPESJS-UHFFFAOYSA-N
XLogP5.28
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate?
The IUPAC name of methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate (CID 58824166) is methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate is COC(=O)c1cc(CN(C)c2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1.
What is the InChIKey of methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate?
The InChIKey is RNIHZLXHSPESJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO4/c1-14-17(12-20(28-14)21(26)27-3)13-25(2)18-8-4-15(5-9-18)16-6-10-19(11-7-16)29-22(23)24/h4-12,22H,13H2,1-3H3.
What are the key properties of methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate?
methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(difluoromethoxy)phenyl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylate is sourced from PubChem (CID 58824166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).