[(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C33H46F3NO4 — CID 162393504

IUPAC[(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=CC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@@H](CCCCCCCCCCCC)ONc1ccccc1
InChIInChI=1S/C33H46F3NO4/c1-4-6-7-8-9-10-11-12-13-20-26-30(41-37-28-24-18-15-19-25-28)29(21-5-2)40-31(38)32(39-3,33(34,35)36)27-22-16-14-17-23-27/h5,14-19,22-25,29-30,37H,2,4,6-13,20-21,26H2,1,3H3/t29-,30+,32-/m0/s1
InChIKeyGPCZNSPRDAJWII-WTGSTYHVSA-N
MW577.73 g/mol
LogP9.30
Rot. Bonds21

About [(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 162393504) has the molecular formula C33H46F3NO4 and a molecular weight of 577.73 g/mol. Its IUPAC name is [(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID162393504
Molecular FormulaC33H46F3NO4
Molecular Weight577.73 g/mol
Exact Mass577.34
IUPAC Name[(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=CC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@@H](CCCCCCCCCCCC)ONc1ccccc1
InChIInChI=1S/C33H46F3NO4/c1-4-6-7-8-9-10-11-12-13-20-26-30(41-37-28-24-18-15-19-25-28)29(21-5-2)40-31(38)32(39-3,33(34,35)36)27-22-16-14-17-23-27/h5,14-19,22-25,29-30,37H,2,4,6-13,20-21,26H2,1,3H3/t29-,30+,32-/m0/s1
InChIKeyGPCZNSPRDAJWII-WTGSTYHVSA-N
XLogP9.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 162393504) is [(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=CC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@@H](CCCCCCCCCCCC)ONc1ccccc1.
What is the InChIKey of [(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is GPCZNSPRDAJWII-WTGSTYHVSA-N. The full InChI is InChI=1S/C33H46F3NO4/c1-4-6-7-8-9-10-11-12-13-20-26-30(41-37-28-24-18-15-19-25-28)29(21-5-2)40-31(38)32(39-3,33(34,35)36)27-22-16-14-17-23-27/h5,14-19,22-25,29-30,37H,2,4,6-13,20-21,26H2,1,3H3/t29-,30+,32-/m0/s1.
What are the key properties of [(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 577.73 g/mol, XLogP of 9.30, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-anilinooxyheptadec-1-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 162393504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).