ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate

C19H18F3NO4 — CID 138969677

IUPACethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/OC)c1ccccc1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C19H18F3NO4/c1-3-26-18(24)15(12-25-2)14-8-5-4-7-13(14)11-27-17-10-6-9-16(23-17)19(20,21)22/h4-10,12H,3,11H2,1-2H3/b15-12+
InChIKeyCIIZNWJYKPQYGN-NTCAYCPXSA-N
MW381.35 g/mol
LogP4.23
Rot. Bonds7

About ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate

ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate (PubChem CID 138969677) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
PubChem CID138969677
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Nameethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/OC)c1ccccc1COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C19H18F3NO4/c1-3-26-18(24)15(12-25-2)14-8-5-4-7-13(14)11-27-17-10-6-9-16(23-17)19(20,21)22/h4-10,12H,3,11H2,1-2H3/b15-12+
InChIKeyCIIZNWJYKPQYGN-NTCAYCPXSA-N
XLogP4.23
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate (CID 138969677) is ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate is CCOC(=O)/C(=C/OC)c1ccccc1COc1cccc(C(F)(F)F)n1.
What is the InChIKey of ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The InChIKey is CIIZNWJYKPQYGN-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-3-26-18(24)15(12-25-2)14-8-5-4-7-13(14)11-27-17-10-6-9-16(23-17)19(20,21)22/h4-10,12H,3,11H2,1-2H3/b15-12+.
What are the key properties of ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 381.35 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 138969677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).