1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one

C28H24ClF6NO3 — CID 73301139

IUPAC1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
SMILESCC(C(=O)N1CC(Oc2ccccc2Cl)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1
InChIInChI=1S/C28H24ClF6NO3/c1-17(18-7-3-2-4-8-18)25(37)36-16-21(39-24-10-6-5-9-22(24)29)13-11-19-15-20(12-14-23(19)36)26(38,27(30,31)32)28(33,34)35/h2-10,12,14-15,17,21,38H,11,13,16H2,1H3
InChIKeyWQUSRQJDHJUJJA-UHFFFAOYSA-N
MW571.95 g/mol
LogP7.18
Rot. Bonds5

About 1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one

1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one (PubChem CID 73301139) has the molecular formula C28H24ClF6NO3 and a molecular weight of 571.95 g/mol. Its IUPAC name is 1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
PubChem CID73301139
Molecular FormulaC28H24ClF6NO3
Molecular Weight571.95 g/mol
Exact Mass571.13
IUPAC Name1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
SMILESCC(C(=O)N1CC(Oc2ccccc2Cl)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1
InChIInChI=1S/C28H24ClF6NO3/c1-17(18-7-3-2-4-8-18)25(37)36-16-21(39-24-10-6-5-9-22(24)29)13-11-19-15-20(12-14-23(19)36)26(38,27(30,31)32)28(33,34)35/h2-10,12,14-15,17,21,38H,11,13,16H2,1H3
InChIKeyWQUSRQJDHJUJJA-UHFFFAOYSA-N
XLogP7.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.95
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one (CID 73301139) is 1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one is CC(C(=O)N1CC(Oc2ccccc2Cl)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1.
What is the InChIKey of 1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
The InChIKey is WQUSRQJDHJUJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF6NO3/c1-17(18-7-3-2-4-8-18)25(37)36-16-21(39-24-10-6-5-9-22(24)29)13-11-19-15-20(12-14-23(19)36)26(38,27(30,31)32)28(33,34)35/h2-10,12,14-15,17,21,38H,11,13,16H2,1H3.
What are the key properties of 1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one has a molecular weight of 571.95 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 73301139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).