bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate

C24H22F2N2O6 — CID 57122066

IUPACbis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate
SMILESCC(N)C(OC(=O)C(=O)OC(c1c(F)ccc2ccoc12)C(C)N)c1c(F)ccc2ccoc12
InChIInChI=1S/C24H22F2N2O6/c1-11(27)19(17-15(25)5-3-13-7-9-31-21(13)17)33-23(29)24(30)34-20(12(2)28)18-16(26)6-4-14-8-10-32-22(14)18/h3-12,19-20H,27-28H2,1-2H3
InChIKeyKHAZNAHUPLNINP-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.02
Rot. Bonds6

About bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate

bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate (PubChem CID 57122066) has the molecular formula C24H22F2N2O6 and a molecular weight of 472.44 g/mol. Its IUPAC name is bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate.

Molecular Properties

Compound Namebis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate
PubChem CID57122066
Molecular FormulaC24H22F2N2O6
Molecular Weight472.44 g/mol
Exact Mass472.14
IUPAC Namebis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate
SMILESCC(N)C(OC(=O)C(=O)OC(c1c(F)ccc2ccoc12)C(C)N)c1c(F)ccc2ccoc12
InChIInChI=1S/C24H22F2N2O6/c1-11(27)19(17-15(25)5-3-13-7-9-31-21(13)17)33-23(29)24(30)34-20(12(2)28)18-16(26)6-4-14-8-10-32-22(14)18/h3-12,19-20H,27-28H2,1-2H3
InChIKeyKHAZNAHUPLNINP-UHFFFAOYSA-N
XLogP4.02
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate?
The IUPAC name of bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate (CID 57122066) is bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate.
What is the SMILES notation for bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate?
The canonical SMILES for bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate is CC(N)C(OC(=O)C(=O)OC(c1c(F)ccc2ccoc12)C(C)N)c1c(F)ccc2ccoc12.
What is the InChIKey of bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate?
The InChIKey is KHAZNAHUPLNINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O6/c1-11(27)19(17-15(25)5-3-13-7-9-31-21(13)17)33-23(29)24(30)34-20(12(2)28)18-16(26)6-4-14-8-10-32-22(14)18/h3-12,19-20H,27-28H2,1-2H3.
What are the key properties of bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate?
bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate has a molecular weight of 472.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate is sourced from PubChem (CID 57122066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).