ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate

C14H19NO3 — CID 76739289

IUPACethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ncc(C)c(OC)c1C
InChIInChI=1S/C14H19NO3/c1-5-18-13(16)8-6-7-12-11(3)14(17-4)10(2)9-15-12/h6-7,9H,5,8H2,1-4H3
InChIKeyMDMKOTNIQYGLSG-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.67
Rot. Bonds5

About ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate

ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate (PubChem CID 76739289) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate
PubChem CID76739289
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ncc(C)c(OC)c1C
InChIInChI=1S/C14H19NO3/c1-5-18-13(16)8-6-7-12-11(3)14(17-4)10(2)9-15-12/h6-7,9H,5,8H2,1-4H3
InChIKeyMDMKOTNIQYGLSG-UHFFFAOYSA-N
XLogP2.67
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate?
The IUPAC name of ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate (CID 76739289) is ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate?
The canonical SMILES for ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate is CCOC(=O)CC=Cc1ncc(C)c(OC)c1C.
What is the InChIKey of ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate?
The InChIKey is MDMKOTNIQYGLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-18-13(16)8-6-7-12-11(3)14(17-4)10(2)9-15-12/h6-7,9H,5,8H2,1-4H3.
What are the key properties of ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate?
ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate has a molecular weight of 249.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxy-3,5-dimethyl-2-pyridinyl)but-3-enoate is sourced from PubChem (CID 76739289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).