ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate

C20H17NO3 — CID 2202100

IUPACethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\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/h3-13,21H,2H2,1H3/b16-13-
InChIKeyHHKMNCWZVGIJDR-SSZFMOIBSA-N
MW319.36 g/mol
LogP3.17
Rot. Bonds4

About ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate

ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate (PubChem CID 2202100) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate
PubChem CID2202100
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Nameethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\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/h3-13,21H,2H2,1H3/b16-13-
InChIKeyHHKMNCWZVGIJDR-SSZFMOIBSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate (CID 2202100) is ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate is CCOC(=O)/C=C1\NC(c2ccccc2)=C(c2ccccc2)C1=O.
What is the InChIKey of ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate?
The InChIKey is HHKMNCWZVGIJDR-SSZFMOIBSA-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/h3-13,21H,2H2,1H3/b16-13-.
What are the key properties of ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate?
ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate has a molecular weight of 319.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3-oxo-4,5-diphenyl-1H-pyrrol-2-ylidene)acetate is sourced from PubChem (CID 2202100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).