[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate

C27H23F3O4 — CID 91723764

IUPAC[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccccc2OC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H23F3O4/c1-2-3-7-19-12-15-21(16-13-19)26(32)34-24-11-5-4-10-23(24)33-25(31)17-14-20-8-6-9-22(18-20)27(28,29)30/h4-6,8-18H,2-3,7H2,1H3/b17-14+
InChIKeyRMYQTUSINGJDHJ-SAPNQHFASA-N
MW468.47 g/mol
LogP6.89
Rot. Bonds8

About [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate

[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate (PubChem CID 91723764) has the molecular formula C27H23F3O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate.

Molecular Properties

Compound Name[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate
PubChem CID91723764
Molecular FormulaC27H23F3O4
Molecular Weight468.47 g/mol
Exact Mass468.15
IUPAC Name[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccccc2OC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H23F3O4/c1-2-3-7-19-12-15-21(16-13-19)26(32)34-24-11-5-4-10-23(24)33-25(31)17-14-20-8-6-9-22(18-20)27(28,29)30/h4-6,8-18H,2-3,7H2,1H3/b17-14+
InChIKeyRMYQTUSINGJDHJ-SAPNQHFASA-N
XLogP6.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 56.89
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
Wzb117
CID 46830365
2-Methoxyphenyl benzoate
CID 68272
Diphenyl terephthalate
CID 73757
2-Methoxyphenyl alpha-methyl-4-(2-methylpropyl)benzeneacetate
CID 4464271
Benzoic acid, 4-propyl-, 4-pentylphenyl ester
CID 170879
4-(4-trans-Propylcyclohexyl)-benzoesaure-(4-pentylphenyl)est er
CID 3315466
4-((2-Methoxyphenoxy)methyl)benzoic acid
CID 585603
Phenol, 2-methoxy-4-(1-propen-1-yl)-, 1-benzoate
CID 107519
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-(2-methylbutyl)phenyl ester
CID 112159
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-(2-methylbutyl)phenyl ester
CID 112191
4-Pentylphenyl 4-pentylbenzoate
CID 3018495

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate?
The IUPAC name of [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate (CID 91723764) is [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate.
What is the SMILES notation for [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate?
The canonical SMILES for [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate is CCCCc1ccc(C(=O)Oc2ccccc2OC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate?
The InChIKey is RMYQTUSINGJDHJ-SAPNQHFASA-N. The full InChI is InChI=1S/C27H23F3O4/c1-2-3-7-19-12-15-21(16-13-19)26(32)34-24-11-5-4-10-23(24)33-25(31)17-14-20-8-6-9-22(18-20)27(28,29)30/h4-6,8-18H,2-3,7H2,1H3/b17-14+.
What are the key properties of [2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate?
[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyphenyl] 4-butylbenzoate has a molecular weight of 468.47 g/mol, XLogP of 6.89, 8 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] 4-butylbenzoate is sourced from PubChem (CID 91723764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).