methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate

C18H15F3O5 — CID 7967729

IUPACmethyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)oc1C
InChIInChI=1S/C18H15F3O5/c1-11-15(17(23)24-2)9-14(26-11)10-25-16(22)7-6-12-4-3-5-13(8-12)18(19,20)21/h3-9H,10H2,1-2H3/b7-6+
InChIKeyHANDKUIPWCBNGB-VOTSOKGWSA-N
MW368.31 g/mol
LogP4.15
Rot. Bonds5

About methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate

methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate (PubChem CID 7967729) has the molecular formula C18H15F3O5 and a molecular weight of 368.31 g/mol. Its IUPAC name is methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate
PubChem CID7967729
Molecular FormulaC18H15F3O5
Molecular Weight368.31 g/mol
Exact Mass368.09
IUPAC Namemethyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)oc1C
InChIInChI=1S/C18H15F3O5/c1-11-15(17(23)24-2)9-14(26-11)10-25-16(22)7-6-12-4-3-5-13(8-12)18(19,20)21/h3-9H,10H2,1-2H3/b7-6+
InChIKeyHANDKUIPWCBNGB-VOTSOKGWSA-N
XLogP4.15
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7995690
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
[5-(dimethylsulfamoyl)furan-2-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55730929
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 35564482
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 78538027
methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 166193099
ethyl 2-oxo-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27912661
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 115047717

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate (CID 7967729) is methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate is COC(=O)c1cc(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate?
The InChIKey is HANDKUIPWCBNGB-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H15F3O5/c1-11-15(17(23)24-2)9-14(26-11)10-25-16(22)7-6-12-4-3-5-13(8-12)18(19,20)21/h3-9H,10H2,1-2H3/b7-6+.
What are the key properties of methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate?
methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate has a molecular weight of 368.31 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate is sourced from PubChem (CID 7967729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).