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

C21H23FO3 — CID 92964577

IUPAC[2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C\c1cccc(F)c1)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23FO3/c22-18-3-1-2-14(9-18)4-5-20(24)25-13-19(23)21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,9,15-17H,6-8,10-13H2/b5-4-
InChIKeyIXCBRRZDRNLYMO-PLNGDYQASA-N
MW342.41 g/mol
LogP4.17
Rot. Bonds5

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

[2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 92964577) has the molecular formula C21H23FO3 and a molecular weight of 342.41 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID92964577
Molecular FormulaC21H23FO3
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C\c1cccc(F)c1)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23FO3/c22-18-3-1-2-14(9-18)4-5-20(24)25-13-19(23)21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,9,15-17H,6-8,10-13H2/b5-4-
InChIKeyIXCBRRZDRNLYMO-PLNGDYQASA-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-fluorophenyl)prop-2-enoate
CID 78489325
[2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355445
[2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4310072
[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486036
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883105
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224
(E)-N-(1-adamantyl)-3-(3-fluorophenyl)prop-2-enamide
CID 7732530
[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4157005
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021416
trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate
CID 10539395
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2464612

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate (CID 92964577) is [2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate is O=C(/C=C\c1cccc(F)c1)OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is IXCBRRZDRNLYMO-PLNGDYQASA-N. The full InChI is InChI=1S/C21H23FO3/c22-18-3-1-2-14(9-18)4-5-20(24)25-13-19(23)21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,9,15-17H,6-8,10-13H2/b5-4-.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate?
[2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-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] (Z)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 92964577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).