ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate

C16H17NO3 — CID 56614252

IUPACethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate
SMILESCCOC(=O)CC(=O)C1=CC=CCC1=C1C=CN=CC1
InChIInChI=1S/C16H17NO3/c1-2-20-16(19)11-15(18)14-6-4-3-5-13(14)12-7-9-17-10-8-12/h3-4,6-7,9-10H,2,5,8,11H2,1H3
InChIKeyUKWLHNGILGWBDM-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.68
Rot. Bonds4

About ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate

ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate (PubChem CID 56614252) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate
PubChem CID56614252
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate
SMILESCCOC(=O)CC(=O)C1=CC=CCC1=C1C=CN=CC1
InChIInChI=1S/C16H17NO3/c1-2-20-16(19)11-15(18)14-6-4-3-5-13(14)12-7-9-17-10-8-12/h3-4,6-7,9-10H,2,5,8,11H2,1H3
InChIKeyUKWLHNGILGWBDM-UHFFFAOYSA-N
XLogP2.68
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate (CID 56614252) is ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate is CCOC(=O)CC(=O)C1=CC=CCC1=C1C=CN=CC1.
What is the InChIKey of ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate?
The InChIKey is UKWLHNGILGWBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-20-16(19)11-15(18)14-6-4-3-5-13(14)12-7-9-17-10-8-12/h3-4,6-7,9-10H,2,5,8,11H2,1H3.
What are the key properties of ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate?
ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate has a molecular weight of 271.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[6-(3H-pyridin-4-ylidene)cyclohexa-1,3-dien-1-yl]propanoate is sourced from PubChem (CID 56614252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).