ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate

C16H14F3NO3 — CID 82580049

IUPACethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)nc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C16H14F3NO3/c1-3-22-15(21)7-4-11-8-10(2)20-14-6-5-12(9-13(11)14)23-16(17,18)19/h4-9H,3H2,1-2H3/b7-4+
InChIKeyTUNMXXSTSJAZPZ-QPJJXVBHSA-N
MW325.29 g/mol
LogP4.02
Rot. Bonds4

About ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate

ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate (PubChem CID 82580049) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate
PubChem CID82580049
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Nameethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)nc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C16H14F3NO3/c1-3-22-15(21)7-4-11-8-10(2)20-14-6-5-12(9-13(11)14)23-16(17,18)19/h4-9H,3H2,1-2H3/b7-4+
InChIKeyTUNMXXSTSJAZPZ-QPJJXVBHSA-N
XLogP4.02
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate (CID 82580049) is ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(C)nc2ccc(OC(F)(F)F)cc12.
What is the InChIKey of ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate?
The InChIKey is TUNMXXSTSJAZPZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-3-22-15(21)7-4-11-8-10(2)20-14-6-5-12(9-13(11)14)23-16(17,18)19/h4-9H,3H2,1-2H3/b7-4+.
What are the key properties of ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate?
ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate has a molecular weight of 325.29 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate is sourced from PubChem (CID 82580049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).