ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate

C18H18BrNO4 — CID 175637969

IUPACethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate
SMILESC=C(Br)/C=C(/OCc1ccccn1)c1occ(C(=O)OCC)c1C
InChIInChI=1S/C18H18BrNO4/c1-4-22-18(21)15-11-24-17(13(15)3)16(9-12(2)19)23-10-14-7-5-6-8-20-14/h5-9,11H,2,4,10H2,1,3H3/b16-9+
InChIKeyZUVBXERTPHEASV-CXUHLZMHSA-N
MW392.25 g/mol
LogP4.63
Rot. Bonds7

About ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate

ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate (PubChem CID 175637969) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate
PubChem CID175637969
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Nameethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate
SMILESC=C(Br)/C=C(/OCc1ccccn1)c1occ(C(=O)OCC)c1C
InChIInChI=1S/C18H18BrNO4/c1-4-22-18(21)15-11-24-17(13(15)3)16(9-12(2)19)23-10-14-7-5-6-8-20-14/h5-9,11H,2,4,10H2,1,3H3/b16-9+
InChIKeyZUVBXERTPHEASV-CXUHLZMHSA-N
XLogP4.63
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate (CID 175637969) is ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate is C=C(Br)/C=C(/OCc1ccccn1)c1occ(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate?
The InChIKey is ZUVBXERTPHEASV-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-4-22-18(21)15-11-24-17(13(15)3)16(9-12(2)19)23-10-14-7-5-6-8-20-14/h5-9,11H,2,4,10H2,1,3H3/b16-9+.
What are the key properties of ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate?
ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1E)-3-bromo-1-(pyridin-2-ylmethoxy)buta-1,3-dienyl]-4-methylfuran-3-carboxylate is sourced from PubChem (CID 175637969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).