methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate

C21H23NO3 — CID 145171230

IUPACmethyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\C1C(/C=C/c2cccnc2)=CC(=O)CC1C
InChIInChI=1S/C21H23NO3/c1-15(11-21(24)25-3)6-9-20-16(2)12-19(23)13-18(20)8-7-17-5-4-10-22-14-17/h4-11,13-14,16,20H,12H2,1-3H3/b8-7+,9-6+,15-11-
InChIKeyWBOSJUFAEUWXAO-UMYLZNCPSA-N
MW337.42 g/mol
LogP3.92
Rot. Bonds5

About methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate

methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate (PubChem CID 145171230) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate
PubChem CID145171230
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\C1C(/C=C/c2cccnc2)=CC(=O)CC1C
InChIInChI=1S/C21H23NO3/c1-15(11-21(24)25-3)6-9-20-16(2)12-19(23)13-18(20)8-7-17-5-4-10-22-14-17/h4-11,13-14,16,20H,12H2,1-3H3/b8-7+,9-6+,15-11-
InChIKeyWBOSJUFAEUWXAO-UMYLZNCPSA-N
XLogP3.92
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate (CID 145171230) is methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate is COC(=O)/C=C(C)\C=C\C1C(/C=C/c2cccnc2)=CC(=O)CC1C.
What is the InChIKey of methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate?
The InChIKey is WBOSJUFAEUWXAO-UMYLZNCPSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15(11-21(24)25-3)6-9-20-16(2)12-19(23)13-18(20)8-7-17-5-4-10-22-14-17/h4-11,13-14,16,20H,12H2,1-3H3/b8-7+,9-6+,15-11-.
What are the key properties of methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate?
methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate has a molecular weight of 337.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-3-methyl-5-[6-methyl-4-oxo-2-[(E)-2-pyridin-3-ylethenyl]cyclohex-2-en-1-yl]penta-2,4-dienoate is sourced from PubChem (CID 145171230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).