ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate

C15H19NO4 — CID 23271713

IUPACethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(C)c2c1COC(C)(C)O2
InChIInChI=1S/C15H19NO4/c1-5-18-13(17)7-6-11-8-16-10(2)14-12(11)9-19-15(3,4)20-14/h6-8H,5,9H2,1-4H3/b7-6+
InChIKeyAIINYZDQUPGXQA-VOTSOKGWSA-N
MW277.32 g/mol
LogP2.61
Rot. Bonds3

About ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate

ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate (PubChem CID 23271713) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate
PubChem CID23271713
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(C)c2c1COC(C)(C)O2
InChIInChI=1S/C15H19NO4/c1-5-18-13(17)7-6-11-8-16-10(2)14-12(11)9-19-15(3,4)20-14/h6-8H,5,9H2,1-4H3/b7-6+
InChIKeyAIINYZDQUPGXQA-VOTSOKGWSA-N
XLogP2.61
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
CID 142796744
methyl 5-formyl-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 58360280
1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylphosphonic acid
CID 142082166
1-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethane-1,2-dithiol
CID 14656751
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029
ethyl 3-(5-hydroxypyrimidin-2-yl)prop-2-enoate
CID 169480006
dimethyl-(3-tetradecanoyloxypropyl)-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
CID 164626112
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethyl 3-(1H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoate
CID 169480456
ethyl (E)-3-(2-methyl-1,3-oxazol-5-yl)prop-2-enoate
CID 83764600
ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749559
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate (CID 23271713) is ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1cnc(C)c2c1COC(C)(C)O2.
What is the InChIKey of ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate?
The InChIKey is AIINYZDQUPGXQA-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19NO4/c1-5-18-13(17)7-6-11-8-16-10(2)14-12(11)9-19-15(3,4)20-14/h6-8H,5,9H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate?
ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)prop-2-enoate is sourced from PubChem (CID 23271713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).