ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate

C20H17NO3 — CID 7325097

IUPACethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate
SMILESCCOC(=O)CC1=NC(c2ccccc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C20H17NO3/c1-2-24-17(22)13-16-20(23)18(14-9-5-3-6-10-14)19(21-16)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyVKKRRXIDHDZAKS-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate

ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate (PubChem CID 7325097) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate
PubChem CID7325097
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Nameethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate
SMILESCCOC(=O)CC1=NC(c2ccccc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C20H17NO3/c1-2-24-17(22)13-16-20(23)18(14-9-5-3-6-10-14)19(21-16)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyVKKRRXIDHDZAKS-UHFFFAOYSA-N
XLogP3.53
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate?
The IUPAC name of ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate (CID 7325097) is ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate is CCOC(=O)CC1=NC(c2ccccc2)=C(c2ccccc2)C1=O.
What is the InChIKey of ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate?
The InChIKey is VKKRRXIDHDZAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-2-24-17(22)13-16-20(23)18(14-9-5-3-6-10-14)19(21-16)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate?
ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate has a molecular weight of 319.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxo-4,5-diphenylpyrrol-2-yl)acetate is sourced from PubChem (CID 7325097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).