4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate

C15H17NO7 — CID 158384414

IUPAC4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)OCOC(=O)C(C)C)C(=O)N1
InChIInChI=1S/C15H17NO7/c1-9(2)15(20)22-8-21-12(17)6-7-13(18)23-11-5-4-10(3)16-14(11)19/h5-7,9H,3-4,8H2,1-2H3,(H,16,19)/b7-6+
InChIKeyZGTYBMSTNIJUTH-VOTSOKGWSA-N
MW323.30 g/mol
LogP0.70
Rot. Bonds6

About 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate

4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (PubChem CID 158384414) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
PubChem CID158384414
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)OCOC(=O)C(C)C)C(=O)N1
InChIInChI=1S/C15H17NO7/c1-9(2)15(20)22-8-21-12(17)6-7-13(18)23-11-5-4-10(3)16-14(11)19/h5-7,9H,3-4,8H2,1-2H3,(H,16,19)/b7-6+
InChIKeyZGTYBMSTNIJUTH-VOTSOKGWSA-N
XLogP0.70
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 158384412
1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
CID 159477777
1-O-ethyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
CID 159477778
1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 159477779
4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 159477780
4-O-tert-butyl 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
CID 159477781

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (CID 158384414) is 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is C=C1CC=C(OC(=O)/C=C/C(=O)OCOC(=O)C(C)C)C(=O)N1.
What is the InChIKey of 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The InChIKey is ZGTYBMSTNIJUTH-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H17NO7/c1-9(2)15(20)22-8-21-12(17)6-7-13(18)23-11-5-4-10(3)16-14(11)19/h5-7,9H,3-4,8H2,1-2H3,(H,16,19)/b7-6+.
What are the key properties of 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate has a molecular weight of 323.30 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is sourced from PubChem (CID 158384414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).