methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate

C28H25F2N3O4 — CID 69496267

IUPACmethyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate
SMILESCOC(=O)c1ccc(N(C)C)cc1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F
InChIInChI=1S/C28H25F2N3O4/c1-33(2)20-10-11-22(28(34)35-3)25(14-20)37-27-24(30)15-23(29)26(32-27)36-21-9-5-8-19(13-21)18-7-4-6-17(12-18)16-31/h4-15H,16,31H2,1-3H3
InChIKeyJHWBPJSWYPTQOI-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.92
Rot. Bonds8

About methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate

methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate (PubChem CID 69496267) has the molecular formula C28H25F2N3O4 and a molecular weight of 505.52 g/mol. Its IUPAC name is methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate
PubChem CID69496267
Molecular FormulaC28H25F2N3O4
Molecular Weight505.52 g/mol
Exact Mass505.18
IUPAC Namemethyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate
SMILESCOC(=O)c1ccc(N(C)C)cc1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F
InChIInChI=1S/C28H25F2N3O4/c1-33(2)20-10-11-22(28(34)35-3)25(14-20)37-27-24(30)15-23(29)26(32-27)36-21-9-5-8-19(13-21)18-7-4-6-17(12-18)16-31/h4-15H,16,31H2,1-3H3
InChIKeyJHWBPJSWYPTQOI-UHFFFAOYSA-N
XLogP5.92
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate?
The IUPAC name of methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate (CID 69496267) is methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate.
What is the SMILES notation for methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate?
The canonical SMILES for methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate is COC(=O)c1ccc(N(C)C)cc1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F.
What is the InChIKey of methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate?
The InChIKey is JHWBPJSWYPTQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O4/c1-33(2)20-10-11-22(28(34)35-3)25(14-20)37-27-24(30)15-23(29)26(32-27)36-21-9-5-8-19(13-21)18-7-4-6-17(12-18)16-31/h4-15H,16,31H2,1-3H3.
What are the key properties of methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate?
methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate has a molecular weight of 505.52 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate is sourced from PubChem (CID 69496267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).