[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate

C20H23ClFNO3 — CID 4271158

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESO=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1Cl
InChIInChI=1S/C20H23ClFNO3/c21-16-6-15(22)1-2-17(16)23-18(24)11-26-19(25)10-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-11H2,(H,23,24)
InChIKeyXONOSUDAIYNMFS-UHFFFAOYSA-N
MW379.86 g/mol
LogP4.57
Rot. Bonds5

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate (PubChem CID 4271158) has the molecular formula C20H23ClFNO3 and a molecular weight of 379.86 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
PubChem CID4271158
Molecular FormulaC20H23ClFNO3
Molecular Weight379.86 g/mol
Exact Mass379.14
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESO=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1Cl
InChIInChI=1S/C20H23ClFNO3/c21-16-6-15(22)1-2-17(16)23-18(24)11-26-19(25)10-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-11H2,(H,23,24)
InChIKeyXONOSUDAIYNMFS-UHFFFAOYSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate (CID 4271158) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate is O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate?
The InChIKey is XONOSUDAIYNMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO3/c21-16-6-15(22)1-2-17(16)23-18(24)11-26-19(25)10-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-11H2,(H,23,24).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate has a molecular weight of 379.86 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 4271158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).