dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate

C18H19NO5 — CID 19914035

IUPACdimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate
SMILESCOC(=O)C(CCn1cccc1C(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C18H19NO5/c1-23-17(21)14(18(22)24-2)10-12-19-11-6-9-15(19)16(20)13-7-4-3-5-8-13/h3-9,11,14H,10,12H2,1-2H3
InChIKeyFSPHFRHAPNIYMN-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.07
Rot. Bonds7

About dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate

dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate (PubChem CID 19914035) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate
PubChem CID19914035
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namedimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate
SMILESCOC(=O)C(CCn1cccc1C(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C18H19NO5/c1-23-17(21)14(18(22)24-2)10-12-19-11-6-9-15(19)16(20)13-7-4-3-5-8-13/h3-9,11,14H,10,12H2,1-2H3
InChIKeyFSPHFRHAPNIYMN-UHFFFAOYSA-N
XLogP2.07
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.07
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 dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate (CID 19914035) is dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate is COC(=O)C(CCn1cccc1C(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate?
The InChIKey is FSPHFRHAPNIYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-23-17(21)14(18(22)24-2)10-12-19-11-6-9-15(19)16(20)13-7-4-3-5-8-13/h3-9,11,14H,10,12H2,1-2H3.
What are the key properties of dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate?
dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate has a molecular weight of 329.35 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate is sourced from PubChem (CID 19914035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).