[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate

C23H20BrNO5 — CID 1217670

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
SMILESO=C(COC(=O)C1CCC(N2C(=O)c3ccccc3C2=O)CC1)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrNO5/c24-16-9-5-14(6-10-16)20(26)13-30-23(29)15-7-11-17(12-8-15)25-21(27)18-3-1-2-4-19(18)22(25)28/h1-6,9-10,15,17H,7-8,11-13H2
InChIKeyBIZPGSKGHJUVPF-UHFFFAOYSA-N
MW470.32 g/mol
LogP4.03
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate (PubChem CID 1217670) has the molecular formula C23H20BrNO5 and a molecular weight of 470.32 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
PubChem CID1217670
Molecular FormulaC23H20BrNO5
Molecular Weight470.32 g/mol
Exact Mass469.05
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
SMILESO=C(COC(=O)C1CCC(N2C(=O)c3ccccc3C2=O)CC1)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrNO5/c24-16-9-5-14(6-10-16)20(26)13-30-23(29)15-7-11-17(12-8-15)25-21(27)18-3-1-2-4-19(18)22(25)28/h1-6,9-10,15,17H,7-8,11-13H2
InChIKeyBIZPGSKGHJUVPF-UHFFFAOYSA-N
XLogP4.03
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.03
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-bromophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216414
2-(4-phenacyloxycyclohexyl)isoindole-1,3-dione
CID 59834903
[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 126576809
[2-(4-bromophenyl)-2-oxoethyl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 3736756
phenacyl 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 98183225
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1102129
[2-(4-methylphenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate
CID 4680853
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 98185498
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 5021920
[2-(4-bromophenyl)-2-oxoethyl] 1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
CID 3119567
[2-(4-benzamidophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 7489555
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 6551405

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate (CID 1217670) is [2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate is O=C(COC(=O)C1CCC(N2C(=O)c3ccccc3C2=O)CC1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is BIZPGSKGHJUVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO5/c24-16-9-5-14(6-10-16)20(26)13-30-23(29)15-7-11-17(12-8-15)25-21(27)18-3-1-2-4-19(18)22(25)28/h1-6,9-10,15,17H,7-8,11-13H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 470.32 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 1217670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).