tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate

C21H21F3O3 — CID 101225884

IUPACtert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(Oc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3O3/c1-14(19(25)27-20(2,3)4)18(26-17-8-6-5-7-9-17)15-10-12-16(13-11-15)21(22,23)24/h5-13,18H,1H2,2-4H3
InChIKeyDREJYKPQWXEHOS-UHFFFAOYSA-N
MW378.39 g/mol
LogP5.72
Rot. Bonds5

About tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate

tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate (PubChem CID 101225884) has the molecular formula C21H21F3O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
PubChem CID101225884
Molecular FormulaC21H21F3O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Nametert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(Oc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3O3/c1-14(19(25)27-20(2,3)4)18(26-17-8-6-5-7-9-17)15-10-12-16(13-11-15)21(22,23)24/h5-13,18H,1H2,2-4H3
InChIKeyDREJYKPQWXEHOS-UHFFFAOYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.39
LogP ≤ 55.72
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

tert-butyl acetate;trifluoromethylbenzene
CID 135377327
3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one
CID 56957634
phenyl 2-[4-(trifluoromethyl)phenyl]propanoate
CID 174831640
methyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy-phenylmethyl]prop-2-enoate
CID 11323789
(2S)-2-methoxy-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 97052451
1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
CID 72701380
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid
CID 22761075
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
CID 135077028
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate
CID 101412885
CID 87618291
CID 87618291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate (CID 101225884) is tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(Oc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate?
The InChIKey is DREJYKPQWXEHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O3/c1-14(19(25)27-20(2,3)4)18(26-17-8-6-5-7-9-17)15-10-12-16(13-11-15)21(22,23)24/h5-13,18H,1H2,2-4H3.
What are the key properties of tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate?
tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate has a molecular weight of 378.39 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate is sourced from PubChem (CID 101225884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).