ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate

C21H18F6O3 — CID 10502839

IUPACethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1cccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H18F6O3/c1-3-29-19(28)7-13(2)15-6-4-5-14(8-15)12-30-18-10-16(20(22,23)24)9-17(11-18)21(25,26)27/h4-11H,3,12H2,1-2H3/b13-7+
InChIKeyYOALPEHHDYYCPV-NTUHNPAUSA-N
MW432.36 g/mol
LogP6.27
Rot. Bonds6

About ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate

ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate (PubChem CID 10502839) has the molecular formula C21H18F6O3 and a molecular weight of 432.36 g/mol. Its IUPAC name is ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate
PubChem CID10502839
Molecular FormulaC21H18F6O3
Molecular Weight432.36 g/mol
Exact Mass432.12
IUPAC Nameethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1cccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H18F6O3/c1-3-29-19(28)7-13(2)15-6-4-5-14(8-15)12-30-18-10-16(20(22,23)24)9-17(11-18)21(25,26)27/h4-11H,3,12H2,1-2H3/b13-7+
InChIKeyYOALPEHHDYYCPV-NTUHNPAUSA-N
XLogP6.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-en-1-ol
CID 10739135
ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate
CID 86624036
ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
CID 23087678
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836
1-[3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
CID 161096895
ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
CID 54056047
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642
ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate
CID 76579320
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate (CID 10502839) is ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate is CCOC(=O)/C=C(\C)c1cccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate?
The InChIKey is YOALPEHHDYYCPV-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H18F6O3/c1-3-29-19(28)7-13(2)15-6-4-5-14(8-15)12-30-18-10-16(20(22,23)24)9-17(11-18)21(25,26)27/h4-11H,3,12H2,1-2H3/b13-7+.
What are the key properties of ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate?
ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate has a molecular weight of 432.36 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate is sourced from PubChem (CID 10502839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).