[2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate

C21H19NO8 — CID 90097599

IUPAC[2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(C(C)C)ccc1C1(OC(=O)O)C(=O)c2cccnc2C1=O
InChIInChI=1S/C21H19NO8/c1-4-28-20(27)29-15-10-12(11(2)3)7-8-14(15)21(30-19(25)26)17(23)13-6-5-9-22-16(13)18(21)24/h5-11H,4H2,1-3H3,(H,25,26)
InChIKeyRBNQRFBWLYUPKI-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.71
Rot. Bonds5

About [2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate

[2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate (PubChem CID 90097599) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is [2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate.

Molecular Properties

Compound Name[2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate
PubChem CID90097599
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Name[2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(C(C)C)ccc1C1(OC(=O)O)C(=O)c2cccnc2C1=O
InChIInChI=1S/C21H19NO8/c1-4-28-20(27)29-15-10-12(11(2)3)7-8-14(15)21(30-19(25)26)17(23)13-6-5-9-22-16(13)18(21)24/h5-11H,4H2,1-3H3,(H,25,26)
InChIKeyRBNQRFBWLYUPKI-UHFFFAOYSA-N
XLogP3.71
TPSA129.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate
CID 71477447
2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid
CID 141390410
[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
magnesium;2-(2-ethoxycarbonyloxyphenyl)phenolate;chloride
CID 140712283
(5-carboxyoxy-2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridin-3-yl) ethyl carbonate
CID 70570530
[2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate
CID 138714280
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
ethyl 2-(2-fluoro-5-propan-2-ylphenoxy)acetate
CID 137495372
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
ethyl 2-(5-chloroindeno[1,2-b]pyridin-5-yl)acetate
CID 14792995

Frequently Asked Questions

What is the IUPAC name of [2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate?
The IUPAC name of [2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate (CID 90097599) is [2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate.
What is the SMILES notation for [2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate?
The canonical SMILES for [2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate is CCOC(=O)Oc1cc(C(C)C)ccc1C1(OC(=O)O)C(=O)c2cccnc2C1=O.
What is the InChIKey of [2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate?
The InChIKey is RBNQRFBWLYUPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8/c1-4-28-20(27)29-15-10-12(11(2)3)7-8-14(15)21(30-19(25)26)17(23)13-6-5-9-22-16(13)18(21)24/h5-11H,4H2,1-3H3,(H,25,26).
What are the key properties of [2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate?
[2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate has a molecular weight of 413.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate is sourced from PubChem (CID 90097599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).