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

C21H23ClO3 — CID 4310072

IUPAC[2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccccc1Cl)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23ClO3/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
InChIKeyDQXFRRMXYHJACD-UHFFFAOYSA-N
MW358.87 g/mol
LogP4.68
Rot. Bonds5

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

[2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate (PubChem CID 4310072) has the molecular formula C21H23ClO3 and a molecular weight of 358.87 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
PubChem CID4310072
Molecular FormulaC21H23ClO3
Molecular Weight358.87 g/mol
Exact Mass358.13
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccccc1Cl)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23ClO3/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
InChIKeyDQXFRRMXYHJACD-UHFFFAOYSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.68
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] (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-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate
CID 90798682
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022379
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 9285944
ethyl 5-(2-chlorophenyl)penta-2,4-dienoate
CID 91012118
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873981

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate (CID 4310072) is [2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate is O=C(C=Cc1ccccc1Cl)OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is DQXFRRMXYHJACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO3/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-chlorophenyl)prop-2-enoate?
[2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 358.87 g/mol, XLogP of 4.68, 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-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 4310072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).