magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate)

C46H56F2MgN4O8 — CID 69204862

IUPACmagnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate)
SMILESCC(C)OC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)[O-].CC(C)OC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)[O-].[Mg+2]
InChIInChI=1S/2C23H29FN2O4.Mg/c2*1-16(2)30-22(23(27)28)14-17-4-7-19(8-5-17)25-10-3-11-26-12-13-29-21-15-18(24)6-9-20(21)26;/h2*4-9,15-16,22,25H,3,10-14H2,1-2H3,(H,27,28);/q;;+2/p-2
InChIKeyJKYBJLHVCBZGDO-UHFFFAOYSA-L
MW855.28 g/mol
LogP4.84
Rot. Bonds20

About magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate)

magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate) (PubChem CID 69204862) has the molecular formula C46H56F2MgN4O8 and a molecular weight of 855.28 g/mol. Its IUPAC name is magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate).

Molecular Properties

Compound Namemagnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate)
PubChem CID69204862
Molecular FormulaC46H56F2MgN4O8
Molecular Weight855.28 g/mol
Exact Mass854.39
IUPAC Namemagnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate)
SMILESCC(C)OC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)[O-].CC(C)OC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)[O-].[Mg+2]
InChIInChI=1S/2C23H29FN2O4.Mg/c2*1-16(2)30-22(23(27)28)14-17-4-7-19(8-5-17)25-10-3-11-26-12-13-29-21-15-18(24)6-9-20(21)26;/h2*4-9,15-16,22,25H,3,10-14H2,1-2H3,(H,27,28);/q;;+2/p-2
InChIKeyJKYBJLHVCBZGDO-UHFFFAOYSA-L
XLogP4.84
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.28
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate)?
The IUPAC name of magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate) (CID 69204862) is magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate).
What is the SMILES notation for magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate)?
The canonical SMILES for magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate) is CC(C)OC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)[O-].CC(C)OC(Cc1ccc(NCCCN2CCOc3cc(F)ccc32)cc1)C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate)?
The InChIKey is JKYBJLHVCBZGDO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H29FN2O4.Mg/c2*1-16(2)30-22(23(27)28)14-17-4-7-19(8-5-17)25-10-3-11-26-12-13-29-21-15-18(24)6-9-20(21)26;/h2*4-9,15-16,22,25H,3,10-14H2,1-2H3,(H,27,28);/q;;+2/p-2.
What are the key properties of magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate)?
magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate) has a molecular weight of 855.28 g/mol, XLogP of 4.84, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(3-[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-propan-2-yloxypropanoate) is sourced from PubChem (CID 69204862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).