[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate

C24H17F3O4 — CID 91710460

IUPAC[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccccc1OC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17F3O4/c1-16-7-2-3-10-19(16)23(29)31-21-12-5-4-11-20(21)30-22(28)14-13-17-8-6-9-18(15-17)24(25,26)27/h2-15H,1H3/b14-13+
InChIKeyPWIUVVVTUVROJS-BUHFOSPRSA-N
MW426.39 g/mol
LogP5.85
Rot. Bonds5

About [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate

[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate (PubChem CID 91710460) has the molecular formula C24H17F3O4 and a molecular weight of 426.39 g/mol. Its IUPAC name is [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate
PubChem CID91710460
Molecular FormulaC24H17F3O4
Molecular Weight426.39 g/mol
Exact Mass426.11
IUPAC Name[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccccc1OC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17F3O4/c1-16-7-2-3-10-19(16)23(29)31-21-12-5-4-11-20(21)30-22(28)14-13-17-8-6-9-18(15-17)24(25,26)27/h2-15H,1H3/b14-13+
InChIKeyPWIUVVVTUVROJS-BUHFOSPRSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.85
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

Eugenyl benzoate
CID 62362
Diphenyl phthalate
CID 6778
2-Methoxyphenyl benzoate
CID 68272
2-(Benzoyloxy)-6-methoxyphenyl benzoate
CID 230221
2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl benzoate
CID 5734356
2-Methyl-4-[4-methoxy-3-(5-phenylpentyloxy)phenyl]benzoic acid
CID 9822515
2-[4-[4-[[2-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 67119028
(4'-{[2-(tert-Butoxycarbonyl)-4-(trifluoromethyl)benzyl]oxy}-1,1'-biphenyl-3-yl)acetic acid
CID 67119206
o-Phenylene dibenzoate
CID 69514
2-Fluoro-4-pentylphenyl 4'-heptyl(1,1'-biphenyl)-4-carboxylate
CID 21185438
Phenyl 2-methylbenzoate
CID 576772
4-Methyl-benzoic acid biphenyl-4-yl ester
CID 1547785

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate?
The IUPAC name of [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate (CID 91710460) is [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate.
What is the SMILES notation for [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate?
The canonical SMILES for [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccccc1OC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate?
The InChIKey is PWIUVVVTUVROJS-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H17F3O4/c1-16-7-2-3-10-19(16)23(29)31-21-12-5-4-11-20(21)30-22(28)14-13-17-8-6-9-18(15-17)24(25,26)27/h2-15H,1H3/b14-13+.
What are the key properties of [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate?
[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate has a molecular weight of 426.39 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 2-methylbenzoate is sourced from PubChem (CID 91710460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).