bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate

C36H30F2N2O6 — CID 57123226

IUPACbis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate
SMILESNC(OC(=O)C(=O)OC(N)C(Cc1ccccc1)c1cc(F)cc2ccoc12)C(Cc1ccccc1)c1cc(F)cc2ccoc12
InChIInChI=1S/C36H30F2N2O6/c37-25-17-23-11-13-43-31(23)27(19-25)29(15-21-7-3-1-4-8-21)33(39)45-35(41)36(42)46-34(40)30(16-22-9-5-2-6-10-22)28-20-26(38)18-24-12-14-44-32(24)28/h1-14,17-20,29-30,33-34H,15-16,39-40H2
InChIKeySAGNARYWLMDQEO-UHFFFAOYSA-N
MW624.64 g/mol
LogP6.47
Rot. Bonds10

About bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate

bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate (PubChem CID 57123226) has the molecular formula C36H30F2N2O6 and a molecular weight of 624.64 g/mol. Its IUPAC name is bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate.

Molecular Properties

Compound Namebis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate
PubChem CID57123226
Molecular FormulaC36H30F2N2O6
Molecular Weight624.64 g/mol
Exact Mass624.21
IUPAC Namebis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate
SMILESNC(OC(=O)C(=O)OC(N)C(Cc1ccccc1)c1cc(F)cc2ccoc12)C(Cc1ccccc1)c1cc(F)cc2ccoc12
InChIInChI=1S/C36H30F2N2O6/c37-25-17-23-11-13-43-31(23)27(19-25)29(15-21-7-3-1-4-8-21)33(39)45-35(41)36(42)46-34(40)30(16-22-9-5-2-6-10-22)28-20-26(38)18-24-12-14-44-32(24)28/h1-14,17-20,29-30,33-34H,15-16,39-40H2
InChIKeySAGNARYWLMDQEO-UHFFFAOYSA-N
XLogP6.47
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid
CID 117319083
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
2-amino-N-(3,5-difluorophenyl)-3-phenylpropanamide
CID 24703610
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(1R,2S)-1-amino-1-(3,5-difluorophenyl)-3-phenylpropan-2-ol
CID 171262338
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-fluorophenyl]acetic acid
CID 175256545
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578902
propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate
CID 67419664
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
CID 175525029
CID 175525029

Frequently Asked Questions

What is the IUPAC name of bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate?
The IUPAC name of bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate (CID 57123226) is bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate.
What is the SMILES notation for bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate?
The canonical SMILES for bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate is NC(OC(=O)C(=O)OC(N)C(Cc1ccccc1)c1cc(F)cc2ccoc12)C(Cc1ccccc1)c1cc(F)cc2ccoc12.
What is the InChIKey of bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate?
The InChIKey is SAGNARYWLMDQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F2N2O6/c37-25-17-23-11-13-43-31(23)27(19-25)29(15-21-7-3-1-4-8-21)33(39)45-35(41)36(42)46-34(40)30(16-22-9-5-2-6-10-22)28-20-26(38)18-24-12-14-44-32(24)28/h1-14,17-20,29-30,33-34H,15-16,39-40H2.
What are the key properties of bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate?
bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate has a molecular weight of 624.64 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate is sourced from PubChem (CID 57123226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).