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

C24H29F3O4 — CID 18658335

IUPAC[4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H29F3O4/c1-2-3-22(28)30-20-12-8-17(9-13-20)16-4-6-18(7-5-16)23(29)31-21-14-10-19(11-15-21)24(25,26)27/h2-3,10-11,14-18,20H,4-9,12-13H2,1H3/b3-2+
InChIKeyVICPUXKAHUVWIY-NSCUHMNNSA-N
MW438.49 g/mol
LogP6.10
Rot. Bonds5

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

[4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate (PubChem CID 18658335) has the molecular formula C24H29F3O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
PubChem CID18658335
Molecular FormulaC24H29F3O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name[4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H29F3O4/c1-2-3-22(28)30-20-12-8-17(9-13-20)16-4-6-18(7-5-16)23(29)31-21-14-10-19(11-15-21)24(25,26)27/h2-3,10-11,14-18,20H,4-9,12-13H2,1H3/b3-2+
InChIKeyVICPUXKAHUVWIY-NSCUHMNNSA-N
XLogP6.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 56.10
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-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate (CID 18658335) is [4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C2CCC(C(=O)Oc3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is VICPUXKAHUVWIY-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H29F3O4/c1-2-3-22(28)30-20-12-8-17(9-13-20)16-4-6-18(7-5-16)23(29)31-21-14-10-19(11-15-21)24(25,26)27/h2-3,10-11,14-18,20H,4-9,12-13H2,1H3/b3-2+.
What are the key properties of [4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
[4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18658335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).