2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C22H25F3O2 — CID 5353023

IUPAC2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25F3O2/c23-22(24,25)19-3-1-2-15(11-19)4-5-20(26)27-7-6-21-12-16-8-17(13-21)10-18(9-16)14-21/h1-5,11,16-18H,6-10,12-14H2/b5-4+
InChIKeyXKDTWQBLOXEVMG-SNAWJCMRSA-N
MW378.43 g/mol
LogP5.87
Rot. Bonds5

About 2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5353023) has the molecular formula C22H25F3O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5353023
Molecular FormulaC22H25F3O2
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25F3O2/c23-22(24,25)19-3-1-2-15(11-19)4-5-20(26)27-7-6-21-12-16-8-17(13-21)10-18(9-16)14-21/h1-5,11,16-18H,6-10,12-14H2/b5-4+
InChIKeyXKDTWQBLOXEVMG-SNAWJCMRSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of 2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5353023) is 2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for 2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for 2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1cccc(C(F)(F)F)c1)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is XKDTWQBLOXEVMG-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H25F3O2/c23-22(24,25)19-3-1-2-15(11-19)4-5-20(26)27-7-6-21-12-16-8-17(13-21)10-18(9-16)14-21/h1-5,11,16-18H,6-10,12-14H2/b5-4+.
What are the key properties of 2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 378.43 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5353023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).