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

C19H15F3O3 — CID 101411084

IUPACmethyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccccc1C(OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3O3/c1-24-17(23)11-10-13-6-3-4-9-16(13)18(25-2)14-7-5-8-15(12-14)19(20,21)22/h3-9,12,18H,1-2H3
InChIKeyFMGAEASXGMJWMR-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.97
Rot. Bonds3

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

methyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate (PubChem CID 101411084) has the molecular formula C19H15F3O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is methyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate
PubChem CID101411084
Molecular FormulaC19H15F3O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC Namemethyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccccc1C(OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3O3/c1-24-17(23)11-10-13-6-3-4-9-16(13)18(25-2)14-7-5-8-15(12-14)19(20,21)22/h3-9,12,18H,1-2H3
InChIKeyFMGAEASXGMJWMR-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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Related Compounds

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1-Naphthylmethyl acetate
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2-Methylbenzyl alcohol, trifluoroacetate
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CID 3757019
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Acetic acid alpha-(trifluoromethyl)benzyl ester
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1-Phenylethyl trifluoroacetate
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Acetic acid, (2-(trifluoromethyl)phenyl)methyl ester
CID 20767653
4-Methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one
CID 24776489
(2-Methyl-3,4-dihydronaphthalen-1-yl) 2,2,2-trifluoroacetate
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(2-Fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate
CID 12746870

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate?
The IUPAC name of methyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate (CID 101411084) is methyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate?
The canonical SMILES for methyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate is COC(=O)C#Cc1ccccc1C(OC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate?
The InChIKey is FMGAEASXGMJWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3/c1-24-17(23)11-10-13-6-3-4-9-16(13)18(25-2)14-7-5-8-15(12-14)19(20,21)22/h3-9,12,18H,1-2H3.
What are the key properties of methyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate?
methyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]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-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate is sourced from PubChem (CID 101411084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).