[2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C27H24ClNO5 — CID 3963713

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C27H24ClNO5/c28-19-2-4-20(5-3-19)29-24(31)21-6-1-18(10-22(21)25(29)32)26(33)34-14-23(30)27-11-15-7-16(12-27)9-17(8-15)13-27/h1-6,10,15-17H,7-9,11-14H2
InChIKeyFOFXUQYETKTRRA-UHFFFAOYSA-N
MW477.94 g/mol
LogP5.08
Rot. Bonds5

About [2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3963713) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID3963713
Molecular FormulaC27H24ClNO5
Molecular Weight477.94 g/mol
Exact Mass477.13
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C27H24ClNO5/c28-19-2-4-20(5-3-19)29-24(31)21-6-1-18(10-22(21)25(29)32)26(33)34-14-23(30)27-11-15-7-16(12-27)9-17(8-15)13-27/h1-6,10,15-17H,7-9,11-14H2
InChIKeyFOFXUQYETKTRRA-UHFFFAOYSA-N
XLogP5.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.94
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506188
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2410518
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506203
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2616922
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2527399
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764773
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4801085
(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18276790
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802544

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 3963713) is [2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FOFXUQYETKTRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO5/c28-19-2-4-20(5-3-19)29-24(31)21-6-1-18(10-22(21)25(29)32)26(33)34-14-23(30)27-11-15-7-16(12-27)9-17(8-15)13-27/h1-6,10,15-17H,7-9,11-14H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 477.94 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3963713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).