methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate

C18H15F3O3 — CID 68500952

IUPACmethyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate
SMILESCOC(=O)[C@@H](C=Cc1ccccc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O3/c1-23-17(22)16(12-7-13-5-3-2-4-6-13)24-15-10-8-14(9-11-15)18(19,20)21/h2-12,16H,1H3/t16-/m1/s1
InChIKeyGFRAHXIBJSZWQW-MRXNPFEDSA-N
MW336.31 g/mol
LogP4.34
Rot. Bonds5

About methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate

methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate (PubChem CID 68500952) has the molecular formula C18H15F3O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate.

Molecular Properties

Compound Namemethyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate
PubChem CID68500952
Molecular FormulaC18H15F3O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Namemethyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate
SMILESCOC(=O)[C@@H](C=Cc1ccccc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O3/c1-23-17(22)16(12-7-13-5-3-2-4-6-13)24-15-10-8-14(9-11-15)18(19,20)21/h2-12,16H,1H3/t16-/m1/s1
InChIKeyGFRAHXIBJSZWQW-MRXNPFEDSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one
CID 101436080
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate
CID 177460867
(E,2R)-2-hydroxy-N-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 11954690
methyl 3,3,3-trifluoro-2-phenoxypropanoate
CID 121000183
2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 146593687
ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate
CID 101488311
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
methyl 2-(4-benzylphenoxy)but-3-enoate
CID 132597591

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate?
The IUPAC name of methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate (CID 68500952) is methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate.
What is the SMILES notation for methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate?
The canonical SMILES for methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate is COC(=O)[C@@H](C=Cc1ccccc1)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate?
The InChIKey is GFRAHXIBJSZWQW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15F3O3/c1-23-17(22)16(12-7-13-5-3-2-4-6-13)24-15-10-8-14(9-11-15)18(19,20)21/h2-12,16H,1H3/t16-/m1/s1.
What are the key properties of methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate?
methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate has a molecular weight of 336.31 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate is sourced from PubChem (CID 68500952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).