ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate

C21H25NO4 — CID 16728064

IUPACethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Oc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O
InChIInChI=1S/C21H25NO4/c1-6-17-15(5)22-21(24)18(8-9-19(23)25-7-2)20(17)26-16-11-13(3)10-14(4)12-16/h8-12H,6-7H2,1-5H3,(H,22,24)/b9-8+
InChIKeyQQPBSTPUEOFJRW-CMDGGOBGSA-N
MW355.43 g/mol
LogP4.23
Rot. Bonds6

About ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate

ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate (PubChem CID 16728064) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate
PubChem CID16728064
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Oc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O
InChIInChI=1S/C21H25NO4/c1-6-17-15(5)22-21(24)18(8-9-19(23)25-7-2)20(17)26-16-11-13(3)10-14(4)12-16/h8-12H,6-7H2,1-5H3,(H,22,24)/b9-8+
InChIKeyQQPBSTPUEOFJRW-CMDGGOBGSA-N
XLogP4.23
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate (CID 16728064) is ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(Oc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O.
What is the InChIKey of ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate?
The InChIKey is QQPBSTPUEOFJRW-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H25NO4/c1-6-17-15(5)22-21(24)18(8-9-19(23)25-7-2)20(17)26-16-11-13(3)10-14(4)12-16/h8-12H,6-7H2,1-5H3,(H,22,24)/b9-8+.
What are the key properties of ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate?
ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate has a molecular weight of 355.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate is sourced from PubChem (CID 16728064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).