methyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate

C20H17F3O3 — CID 10690004

IUPACmethyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C20H17F3O3/c1-25-13-17(19(24)26-2)16-9-5-3-7-14(16)11-12-15-8-4-6-10-18(15)20(21,22)23/h3-13H,1-2H3/b12-11+,17-13+
InChIKeyFCDFPEJHWIBVRR-AETJLUGGSA-N
MW362.35 g/mol
LogP5.04
Rot. Bonds5

About methyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate (PubChem CID 10690004) has the molecular formula C20H17F3O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate
PubChem CID10690004
Molecular FormulaC20H17F3O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Namemethyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C20H17F3O3/c1-25-13-17(19(24)26-2)16-9-5-3-7-14(16)11-12-15-8-4-6-10-18(15)20(21,22)23/h3-13H,1-2H3/b12-11+,17-13+
InChIKeyFCDFPEJHWIBVRR-AETJLUGGSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.35
LogP ≤ 55.04
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': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate (CID 10690004) is methyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1/C=C/c1ccccc1C(F)(F)F.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate?
The InChIKey is FCDFPEJHWIBVRR-AETJLUGGSA-N. The full InChI is InChI=1S/C20H17F3O3/c1-25-13-17(19(24)26-2)16-9-5-3-7-14(16)11-12-15-8-4-6-10-18(15)20(21,22)23/h3-13H,1-2H3/b12-11+,17-13+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate has a molecular weight of 362.35 g/mol, XLogP of 5.04, 5 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-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 10690004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).