ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate

C18H14F3N3O3 — CID 54459072

IUPACethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)C(=Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1)N=[N+]=[N-]
InChIInChI=1S/C18H14F3N3O3/c1-2-26-17(25)16(23-24-22)10-12-5-3-7-14(9-12)27-15-8-4-6-13(11-15)18(19,20)21/h3-11H,2H2,1H3
InChIKeyXAIBZOXZTVOKER-UHFFFAOYSA-N
MW377.32 g/mol
LogP5.71
Rot. Bonds6

About ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate

ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate (PubChem CID 54459072) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate
PubChem CID54459072
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Nameethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)C(=Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1)N=[N+]=[N-]
InChIInChI=1S/C18H14F3N3O3/c1-2-26-17(25)16(23-24-22)10-12-5-3-7-14(9-12)27-15-8-4-6-13(11-15)18(19,20)21/h3-11H,2H2,1H3
InChIKeyXAIBZOXZTVOKER-UHFFFAOYSA-N
XLogP5.71
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 130420505
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate
CID 134868996
ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5467230
ethyl 2-azido-3-(5-fluorofuran-2-yl)prop-2-enoate
CID 59648601
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine
CID 126478251
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate
CID 178180592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate (CID 54459072) is ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate is CCOC(=O)C(=Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1)N=[N+]=[N-].
What is the InChIKey of ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate?
The InChIKey is XAIBZOXZTVOKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-2-26-17(25)16(23-24-22)10-12-5-3-7-14(9-12)27-15-8-4-6-13(11-15)18(19,20)21/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate?
ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate has a molecular weight of 377.32 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 54459072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).