(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid

C17H17F3O4 — CID 68611160

IUPAC(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(=O)C2CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H17F3O4/c18-17(19,20)13-6-4-12(5-7-13)16(23)24-14-8-1-11(2-9-14)3-10-15(21)22/h1-3,8-10,12-13H,4-7H2,(H,21,22)/b10-3+
InChIKeyOZHYFJWMZOWZIT-XCVCLJGOSA-N
MW342.31 g/mol
LogP4.06
Rot. Bonds4

About (E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid (PubChem CID 68611160) has the molecular formula C17H17F3O4 and a molecular weight of 342.31 g/mol. Its IUPAC name is (E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid
PubChem CID68611160
Molecular FormulaC17H17F3O4
Molecular Weight342.31 g/mol
Exact Mass342.11
IUPAC Name(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(=O)C2CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H17F3O4/c18-17(19,20)13-6-4-12(5-7-13)16(23)24-14-8-1-11(2-9-14)3-10-15(21)22/h1-3,8-10,12-13H,4-7H2,(H,21,22)/b10-3+
InChIKeyOZHYFJWMZOWZIT-XCVCLJGOSA-N
XLogP4.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid (CID 68611160) is (E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OC(=O)C2CCC(C(F)(F)F)CC2)cc1.
What is the InChIKey of (E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is OZHYFJWMZOWZIT-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H17F3O4/c18-17(19,20)13-6-4-12(5-7-13)16(23)24-14-8-1-11(2-9-14)3-10-15(21)22/h1-3,8-10,12-13H,4-7H2,(H,21,22)/b10-3+.
What are the key properties of (E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 342.31 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 68611160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).