ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate

C19H26F3NO3 — CID 24859877

IUPACethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate
SMILESCCOC(=O)C(N)C(O)CC/C=C/CCc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO3/c1-2-26-18(25)17(23)16(24)8-6-4-3-5-7-14-9-11-15(12-10-14)13-19(20,21)22/h3-4,9-12,16-17,24H,2,5-8,13,23H2,1H3/b4-3+
InChIKeyWEOXGMXAYRLTBU-ONEGZZNKSA-N
MW373.42 g/mol
LogP3.31
Rot. Bonds10

About ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate

ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate (PubChem CID 24859877) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate.

Molecular Properties

Compound Nameethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate
PubChem CID24859877
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Nameethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate
SMILESCCOC(=O)C(N)C(O)CC/C=C/CCc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO3/c1-2-26-18(25)17(23)16(24)8-6-4-3-5-7-14-9-11-15(12-10-14)13-19(20,21)22/h3-4,9-12,16-17,24H,2,5-8,13,23H2,1H3/b4-3+
InChIKeyWEOXGMXAYRLTBU-ONEGZZNKSA-N
XLogP3.31
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate?
The IUPAC name of ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate (CID 24859877) is ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate.
What is the SMILES notation for ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate?
The canonical SMILES for ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate is CCOC(=O)C(N)C(O)CC/C=C/CCc1ccc(CC(F)(F)F)cc1.
What is the InChIKey of ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate?
The InChIKey is WEOXGMXAYRLTBU-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-2-26-18(25)17(23)16(24)8-6-4-3-5-7-14-9-11-15(12-10-14)13-19(20,21)22/h3-4,9-12,16-17,24H,2,5-8,13,23H2,1H3/b4-3+.
What are the key properties of ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate?
ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate has a molecular weight of 373.42 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-amino-3-hydroxy-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate is sourced from PubChem (CID 24859877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).