[2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate

C21H23Cl2NO4 — CID 4299627

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23Cl2NO4/c22-15-1-2-16(17(23)6-15)20(27)24-10-19(26)28-11-18(25)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,12-14H,3-5,7-11H2,(H,24,27)
InChIKeyKAPRBRMWCGVGSI-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.05
Rot. Bonds6

About [2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate

[2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate (PubChem CID 4299627) has the molecular formula C21H23Cl2NO4 and a molecular weight of 424.32 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
PubChem CID4299627
Molecular FormulaC21H23Cl2NO4
Molecular Weight424.32 g/mol
Exact Mass423.10
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23Cl2NO4/c22-15-1-2-16(17(23)6-15)20(27)24-10-19(26)28-11-18(25)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,12-14H,3-5,7-11H2,(H,24,27)
InChIKeyKAPRBRMWCGVGSI-UHFFFAOYSA-N
XLogP4.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate (CID 4299627) is [2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate?
The InChIKey is KAPRBRMWCGVGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO4/c22-15-1-2-16(17(23)6-15)20(27)24-10-19(26)28-11-18(25)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,12-14H,3-5,7-11H2,(H,24,27).
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate?
[2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate has a molecular weight of 424.32 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate is sourced from PubChem (CID 4299627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).