methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate

C19H15F3O3 — CID 11961480

IUPACmethyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(C(F)(F)F)cc1C(OC)c1ccccc1
InChIInChI=1S/C19H15F3O3/c1-24-17(23)11-9-13-8-10-15(19(20,21)22)12-16(13)18(25-2)14-6-4-3-5-7-14/h3-8,10,12,18H,1-2H3
InChIKeyKVNBXWCSQYGKPF-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.97
Rot. Bonds3

About methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate

methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate (PubChem CID 11961480) has the molecular formula C19H15F3O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate
PubChem CID11961480
Molecular FormulaC19H15F3O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC Namemethyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(C(F)(F)F)cc1C(OC)c1ccccc1
InChIInChI=1S/C19H15F3O3/c1-24-17(23)11-9-13-8-10-15(19(20,21)22)12-16(13)18(25-2)14-6-4-3-5-7-14/h3-8,10,12,18H,1-2H3
InChIKeyKVNBXWCSQYGKPF-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate?
The IUPAC name of methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate (CID 11961480) is methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate?
The canonical SMILES for methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate is COC(=O)C#Cc1ccc(C(F)(F)F)cc1C(OC)c1ccccc1.
What is the InChIKey of methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate?
The InChIKey is KVNBXWCSQYGKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3/c1-24-17(23)11-9-13-8-10-15(19(20,21)22)12-16(13)18(25-2)14-6-4-3-5-7-14/h3-8,10,12,18H,1-2H3.
What are the key properties of methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate?
methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate has a molecular weight of 348.32 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate is sourced from PubChem (CID 11961480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).