methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate

C22H19F3O3 — CID 10500465

IUPACmethyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=C/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C22H19F3O3/c1-27-15-19(21(26)28-2)18-13-7-5-10-16(18)9-3-4-11-17-12-6-8-14-20(17)22(23,24)25/h3-15H,1-2H3/b9-3+,11-4+,19-15+
InChIKeyWQOHAWPEZUHWFT-HCZSNGKYSA-N
MW388.39 g/mol
LogP5.59
Rot. Bonds6

About methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate (PubChem CID 10500465) has the molecular formula C22H19F3O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate
PubChem CID10500465
Molecular FormulaC22H19F3O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Namemethyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=C/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C22H19F3O3/c1-27-15-19(21(26)28-2)18-13-7-5-10-16(18)9-3-4-11-17-12-6-8-14-20(17)22(23,24)25/h3-15H,1-2H3/b9-3+,11-4+,19-15+
InChIKeyWQOHAWPEZUHWFT-HCZSNGKYSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate (CID 10500465) is methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1/C=C/C=C/c1ccccc1C(F)(F)F.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate?
The InChIKey is WQOHAWPEZUHWFT-HCZSNGKYSA-N. The full InChI is InChI=1S/C22H19F3O3/c1-27-15-19(21(26)28-2)18-13-7-5-10-16(18)9-3-4-11-17-12-6-8-14-20(17)22(23,24)25/h3-15H,1-2H3/b9-3+,11-4+,19-15+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate has a molecular weight of 388.39 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]prop-2-enoate is sourced from PubChem (CID 10500465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).