5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H19NO5 — CID 10914795

IUPAC5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CCn2cccc2C(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C19H19NO5/c1-19(2)24-17(22)14(18(23)25-19)10-12-20-11-6-9-15(20)16(21)13-7-4-3-5-8-13/h3-9,11,14H,10,12H2,1-2H3
InChIKeyHNQZPTZKERAGSU-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.56
Rot. Bonds5

About 5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 10914795) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID10914795
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CCn2cccc2C(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C19H19NO5/c1-19(2)24-17(22)14(18(23)25-19)10-12-20-11-6-9-15(20)16(21)13-7-4-3-5-8-13/h3-9,11,14H,10,12H2,1-2H3
InChIKeyHNQZPTZKERAGSU-UHFFFAOYSA-N
XLogP2.56
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 10914795) is 5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(CCn2cccc2C(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of 5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is HNQZPTZKERAGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-19(2)24-17(22)14(18(23)25-19)10-12-20-11-6-9-15(20)16(21)13-7-4-3-5-8-13/h3-9,11,14H,10,12H2,1-2H3.
What are the key properties of 5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 341.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-benzoylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10914795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).