[2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C24H17F3O4 — CID 91732601

IUPAC[2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)Oc1ccccc1OC(=O)Cc1ccccc1
InChIInChI=1S/C24H17F3O4/c25-24(26,27)19-10-6-9-18(15-19)13-14-22(28)30-20-11-4-5-12-21(20)31-23(29)16-17-7-2-1-3-8-17/h1-15H,16H2/b14-13+
InChIKeyFBXGQEWGTGYBSB-BUHFOSPRSA-N
MW426.39 g/mol
LogP5.47
Rot. Bonds6

About [2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 91732601) has the molecular formula C24H17F3O4 and a molecular weight of 426.39 g/mol. Its IUPAC name is [2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID91732601
Molecular FormulaC24H17F3O4
Molecular Weight426.39 g/mol
Exact Mass426.11
IUPAC Name[2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)Oc1ccccc1OC(=O)Cc1ccccc1
InChIInChI=1S/C24H17F3O4/c25-24(26,27)19-10-6-9-18(15-19)13-14-22(28)30-20-11-4-5-12-21(20)31-23(29)16-17-7-2-1-3-8-17/h1-15H,16H2/b14-13+
InChIKeyFBXGQEWGTGYBSB-BUHFOSPRSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxyphenyl benzeneacetate
CID 61331
Diphenyl isophthalate
CID 69779
Wzb117
CID 46830365
2-Methoxyphenyl benzoate
CID 68272
2-Methoxyphenyl alpha-methyl-4-(2-methylpropyl)benzeneacetate
CID 4464271
8-methoxy-3-phenyl-2H-chromen-2-one
CID 2195449
2-(Benzoyloxy)-6-methoxyphenyl benzoate
CID 230221
[4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate
CID 46881061
(E)-3-[3-[(3-methoxyphenyl)methoxy]-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
CID 118714880
o-Phenylene dibenzoate
CID 69514
2-Methoxyphenyl 3-phenylpropanoate
CID 580047
Phenyl 4'-(acetyloxy)-3-biphenylcarboxylate
CID 886518

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 91732601) is [2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1cccc(C(F)(F)F)c1)Oc1ccccc1OC(=O)Cc1ccccc1.
What is the InChIKey of [2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is FBXGQEWGTGYBSB-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H17F3O4/c25-24(26,27)19-10-6-9-18(15-19)13-14-22(28)30-20-11-4-5-12-21(20)31-23(29)16-17-7-2-1-3-8-17/h1-15H,16H2/b14-13+.
What are the key properties of [2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 426.39 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 91732601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).