[2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate

C37H32ClF6NO4 — CID 87546322

About [2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate

[2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate (PubChem CID 87546322) has the molecular formula C37H32ClF6NO4 and a molecular weight of 704.11 g/mol. Its IUPAC name is [2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate.

Molecular Properties

• Compound Name: [2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
• PubChem CID: 87546322
• Molecular Formula: C37H32ClF6NO4
• Molecular Weight: 704.11 g/mol
• Exact Mass: 703.19
• IUPAC Name: [2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
• SMILES: CC(C(=O)OC(c1ccc2c(c1)CCC(Oc1cccc(Cl)c1)CN2C(=O)C(C)c1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C37H32ClF6NO4/c1-23(25-10-5-3-6-11-25)33(46)45-22-31(48-30-15-9-14-29(38)21-30)18-16-27-20-28(17-19-32(27)45)35(36(39,40)41,37(42,43)44)49-34(47)24(2)26-12-7-4-8-13-26/h3-15,17,19-21,23-24,31H,16,18,22H2,1-2H3
• InChIKey: APFIIPCCOIXDGH-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.11
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate?

The IUPAC name of [2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate (CID 87546322) is [2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate.

What is the SMILES notation for [2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate?

The canonical SMILES for [2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate is CC(C(=O)OC(c1ccc2c(c1)CCC(Oc1cccc(Cl)c1)CN2C(=O)C(C)c1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1.

What is the InChIKey of [2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate?

The InChIKey is APFIIPCCOIXDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF6NO4/c1-23(25-10-5-3-6-11-25)33(46)45-22-31(48-30-15-9-14-29(38)21-30)18-16-27-20-28(17-19-32(27)45)35(36(39,40)41,37(42,43)44)49-34(47)24(2)26-12-7-4-8-13-26/h3-15,17,19-21,23-24,31H,16,18,22H2,1-2H3.

What are the key properties of [2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate?

[2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate has a molecular weight of 704.11 g/mol, XLogP of 9.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate is sourced from PubChem (CID 87546322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).