[2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate

C32H22F6N2O6 — CID 11354226

IUPAC[2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccccc1OC(F)(F)F)OCc1ccnc(-c2cc(COC(=O)/C=C/c3ccccc3OC(F)(F)F)ccn2)c1
InChIInChI=1S/C32H22F6N2O6/c33-31(34,35)45-27-7-3-1-5-23(27)9-11-29(41)43-19-21-13-15-39-25(17-21)26-18-22(14-16-40-26)20-44-30(42)12-10-24-6-2-4-8-28(24)46-32(36,37)38/h1-18H,19-20H2/b11-9+,12-10+
InChIKeyBQMDJWPAORYHPF-WGDLNXRISA-N
MW644.52 g/mol
LogP7.45
Rot. Bonds11

About [2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate

[2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 11354226) has the molecular formula C32H22F6N2O6 and a molecular weight of 644.52 g/mol. Its IUPAC name is [2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID11354226
Molecular FormulaC32H22F6N2O6
Molecular Weight644.52 g/mol
Exact Mass644.14
IUPAC Name[2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccccc1OC(F)(F)F)OCc1ccnc(-c2cc(COC(=O)/C=C/c3ccccc3OC(F)(F)F)ccn2)c1
InChIInChI=1S/C32H22F6N2O6/c33-31(34,35)45-27-7-3-1-5-23(27)9-11-29(41)43-19-21-13-15-39-25(17-21)26-18-22(14-16-40-26)20-44-30(42)12-10-24-6-2-4-8-28(24)46-32(36,37)38/h1-18H,19-20H2/b11-9+,12-10+
InChIKeyBQMDJWPAORYHPF-WGDLNXRISA-N
XLogP7.45
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.52
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate with MolForge

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Related Compounds

[2-[4-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-phenylprop-2-enoate
CID 23251865
(E)-1-(3-hydroxyphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 35789245
[2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate
CID 11272779
[2-[2-(trifluoromethoxy)phenyl]-4-pyridinyl]methanol
CID 118802410
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
2-[2-(trifluoromethoxy)phenyl]pyridine-4-carboxylic acid
CID 50999403
[2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate
CID 101079210
(E)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 39568621
(E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 167899122
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873171

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate (CID 11354226) is [2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate is O=C(/C=C/c1ccccc1OC(F)(F)F)OCc1ccnc(-c2cc(COC(=O)/C=C/c3ccccc3OC(F)(F)F)ccn2)c1.
What is the InChIKey of [2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is BQMDJWPAORYHPF-WGDLNXRISA-N. The full InChI is InChI=1S/C32H22F6N2O6/c33-31(34,35)45-27-7-3-1-5-23(27)9-11-29(41)43-19-21-13-15-39-25(17-21)26-18-22(14-16-40-26)20-44-30(42)12-10-24-6-2-4-8-28(24)46-32(36,37)38/h1-18H,19-20H2/b11-9+,12-10+.
What are the key properties of [2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate?
[2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 644.52 g/mol, XLogP of 7.45, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 11354226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).