bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate

C38H38F6N2O6 — CID 57305208

IUPACbis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate
SMILESCC(Oc1ccc(C(F)(F)F)cc1)C(Cc1ccccc1)C(N)OC(=O)C(=O)OC(N)C(Cc1ccccc1)C(C)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H38F6N2O6/c1-23(49-29-17-13-27(14-18-29)37(39,40)41)31(21-25-9-5-3-6-10-25)33(45)51-35(47)36(48)52-34(46)32(22-26-11-7-4-8-12-26)24(2)50-30-19-15-28(16-20-30)38(42,43)44/h3-20,23-24,31-34H,21-22,45-46H2,1-2H3
InChIKeyNVLZZWIUGJPEEW-UHFFFAOYSA-N
MW732.72 g/mol
LogP7.33
Rot. Bonds14

About bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate

bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate (PubChem CID 57305208) has the molecular formula C38H38F6N2O6 and a molecular weight of 732.72 g/mol. Its IUPAC name is bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate.

Molecular Properties

Compound Namebis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate
PubChem CID57305208
Molecular FormulaC38H38F6N2O6
Molecular Weight732.72 g/mol
Exact Mass732.26
IUPAC Namebis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate
SMILESCC(Oc1ccc(C(F)(F)F)cc1)C(Cc1ccccc1)C(N)OC(=O)C(=O)OC(N)C(Cc1ccccc1)C(C)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H38F6N2O6/c1-23(49-29-17-13-27(14-18-29)37(39,40)41)31(21-25-9-5-3-6-10-25)33(45)51-35(47)36(48)52-34(46)32(22-26-11-7-4-8-12-26)24(2)50-30-19-15-28(16-20-30)38(42,43)44/h3-20,23-24,31-34H,21-22,45-46H2,1-2H3
InChIKeyNVLZZWIUGJPEEW-UHFFFAOYSA-N
XLogP7.33
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.72
LogP ≤ 57.33
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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Frequently Asked Questions

What is the IUPAC name of bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?
The IUPAC name of bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate (CID 57305208) is bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate.
What is the SMILES notation for bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?
The canonical SMILES for bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate is CC(Oc1ccc(C(F)(F)F)cc1)C(Cc1ccccc1)C(N)OC(=O)C(=O)OC(N)C(Cc1ccccc1)C(C)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?
The InChIKey is NVLZZWIUGJPEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F6N2O6/c1-23(49-29-17-13-27(14-18-29)37(39,40)41)31(21-25-9-5-3-6-10-25)33(45)51-35(47)36(48)52-34(46)32(22-26-11-7-4-8-12-26)24(2)50-30-19-15-28(16-20-30)38(42,43)44/h3-20,23-24,31-34H,21-22,45-46H2,1-2H3.
What are the key properties of bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?
bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate has a molecular weight of 732.72 g/mol, XLogP of 7.33, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate is sourced from PubChem (CID 57305208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).