[2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate

C21H23FO3 — CID 78489325

IUPAC[2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccccc1F)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23FO3/c22-18-4-2-1-3-17(18)5-6-20(24)25-13-19(23)21-10-14-7-15(11-21)9-16(8-14)12-21/h1-6,14-16H,7-13H2
InChIKeyAVXKDOLNDSSPMU-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.17
Rot. Bonds5

About [2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate

[2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate (PubChem CID 78489325) has the molecular formula C21H23FO3 and a molecular weight of 342.41 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate
PubChem CID78489325
Molecular FormulaC21H23FO3
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccccc1F)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23FO3/c22-18-4-2-1-3-17(18)5-6-20(24)25-13-19(23)21-10-14-7-15(11-21)9-16(8-14)12-21/h1-6,14-16H,7-13H2
InChIKeyAVXKDOLNDSSPMU-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4310072
1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 72741547
[2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate
CID 92964577
[2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355445
[2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3545532
[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486036
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane
CID 10801086
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613278
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613142

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate (CID 78489325) is [2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate is O=C(C=Cc1ccccc1F)OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is AVXKDOLNDSSPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO3/c22-18-4-2-1-3-17(18)5-6-20(24)25-13-19(23)21-10-14-7-15(11-21)9-16(8-14)12-21/h1-6,14-16H,7-13H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate?
[2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 342.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 78489325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).