ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate

C20H17NO3 — CID 12059937

IUPACethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate
SMILESCCOC(=O)C=C=CC(N=C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17NO3/c1-2-24-19(23)14-9-15-20(21-16-22,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-15H,2H2,1H3
InChIKeyUOFJCFSUJUZQAM-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.54
Rot. Bonds6

About ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate

ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate (PubChem CID 12059937) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate
PubChem CID12059937
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Nameethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate
SMILESCCOC(=O)C=C=CC(N=C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17NO3/c1-2-24-19(23)14-9-15-20(21-16-22,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-15H,2H2,1H3
InChIKeyUOFJCFSUJUZQAM-UHFFFAOYSA-N
XLogP3.54
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate?
The IUPAC name of ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate (CID 12059937) is ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate.
What is the SMILES notation for ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate?
The canonical SMILES for ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate is CCOC(=O)C=C=CC(N=C=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate?
The InChIKey is UOFJCFSUJUZQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-2-24-19(23)14-9-15-20(21-16-22,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-15H,2H2,1H3.
What are the key properties of ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate?
ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate has a molecular weight of 319.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate is sourced from PubChem (CID 12059937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).