[2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate

C22H23NO6 — CID 138714280

IUPAC[2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C(C)C)ccc1C1(NC(C)=O)C(=O)C2=CCCC=C2C1=O
InChIInChI=1S/C22H23NO6/c1-12(2)14-9-10-17(18(11-14)29-21(27)28-4)22(23-13(3)24)19(25)15-7-5-6-8-16(15)20(22)26/h7-12H,5-6H2,1-4H3,(H,23,24)
InChIKeySHSXSGSAUXJECK-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.09
Rot. Bonds4

About [2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate

[2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate (PubChem CID 138714280) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate
PubChem CID138714280
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C(C)C)ccc1C1(NC(C)=O)C(=O)C2=CCCC=C2C1=O
InChIInChI=1S/C22H23NO6/c1-12(2)14-9-10-17(18(11-14)29-21(27)28-4)22(23-13(3)24)19(25)15-7-5-6-8-16(15)20(22)26/h7-12H,5-6H2,1-4H3,(H,23,24)
InChIKeySHSXSGSAUXJECK-UHFFFAOYSA-N
XLogP3.09
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-(2-acetamido-1,3-dioxoinden-2-yl)-5-propan-2-ylphenyl] phenyl carbonate
CID 71478171
N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]cyclopropanecarboxamide
CID 71477294
ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate
CID 71477447
[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate
CID 71477751
[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron
CID 159565640
3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid
CID 116871772
[2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate
CID 90097599
4'-methoxy-6-propan-2-ylspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 58197960
N-(4b-hydroxy-10-oxo-7-propan-2-yl-2,3-dihydroindeno[1,2-b][1]benzofuran-9b-yl)-6-oxopyran-3-carboxamide
CID 138660855
3-(2-methoxy-4-propan-2-ylphenyl)oxetan-3-ol
CID 116872986
[2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate
CID 138714422
methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate
CID 55775399

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate?
The IUPAC name of [2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate (CID 138714280) is [2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate.
What is the SMILES notation for [2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate?
The canonical SMILES for [2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate is COC(=O)Oc1cc(C(C)C)ccc1C1(NC(C)=O)C(=O)C2=CCCC=C2C1=O.
What is the InChIKey of [2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate?
The InChIKey is SHSXSGSAUXJECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-12(2)14-9-10-17(18(11-14)29-21(27)28-4)22(23-13(3)24)19(25)15-7-5-6-8-16(15)20(22)26/h7-12H,5-6H2,1-4H3,(H,23,24).
What are the key properties of [2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate?
[2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate has a molecular weight of 397.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate is sourced from PubChem (CID 138714280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).