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

C21H19F2NO4 — CID 58824180

IUPACmethyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(CNc2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1
InChIInChI=1S/C21H19F2NO4/c1-13-16(11-19(27-13)20(25)26-2)12-24-17-7-3-14(4-8-17)15-5-9-18(10-6-15)28-21(22)23/h3-11,21,24H,12H2,1-2H3
InChIKeyBRVKOFCVUFYETN-UHFFFAOYSA-N
MW387.38 g/mol
LogP5.26
Rot. Bonds7

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

methyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate (PubChem CID 58824180) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is methyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate
PubChem CID58824180
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Namemethyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(CNc2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1
InChIInChI=1S/C21H19F2NO4/c1-13-16(11-19(27-13)20(25)26-2)12-24-17-7-3-14(4-8-17)15-5-9-18(10-6-15)28-21(22)23/h3-11,21,24H,12H2,1-2H3
InChIKeyBRVKOFCVUFYETN-UHFFFAOYSA-N
XLogP5.26
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.38
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate?
The IUPAC name of methyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate (CID 58824180) is methyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate is COC(=O)c1cc(CNc2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1.
What is the InChIKey of methyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate?
The InChIKey is BRVKOFCVUFYETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-13-16(11-19(27-13)20(25)26-2)12-24-17-7-3-14(4-8-17)15-5-9-18(10-6-15)28-21(22)23/h3-11,21,24H,12H2,1-2H3.
What are the key properties of methyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate?
methyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate has a molecular weight of 387.38 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methylfuran-2-carboxylate is sourced from PubChem (CID 58824180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).