[4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate

C18H19F3O4 — CID 18658334

IUPAC[4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H19F3O4/c1-2-3-16(22)24-14-8-4-12(5-9-14)17(23)25-15-10-6-13(7-11-15)18(19,20)21/h2-3,6-7,10-12,14H,4-5,8-9H2,1H3/b3-2+
InChIKeyXMXMUQNHMNHJAP-NSCUHMNNSA-N
MW356.34 g/mol
LogP4.29
Rot. Bonds4

About [4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate

[4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (PubChem CID 18658334) has the molecular formula C18H19F3O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
PubChem CID18658334
Molecular FormulaC18H19F3O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC Name[4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H19F3O4/c1-2-3-16(22)24-14-8-4-12(5-9-14)17(23)25-15-10-6-13(7-11-15)18(19,20)21/h2-3,6-7,10-12,14H,4-5,8-9H2,1H3/b3-2+
InChIKeyXMXMUQNHMNHJAP-NSCUHMNNSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (CID 18658334) is [4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C(=O)Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The InChIKey is XMXMUQNHMNHJAP-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H19F3O4/c1-2-3-16(22)24-14-8-4-12(5-9-14)17(23)25-15-10-6-13(7-11-15)18(19,20)21/h2-3,6-7,10-12,14H,4-5,8-9H2,1H3/b3-2+.
What are the key properties of [4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
[4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate has a molecular weight of 356.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 18658334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).