2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal

C19H19NO3 — CID 89373558

IUPAC2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal
SMILESC/C=C1/c2cc(OC(C)(C)C=O)ccc2OCc2ncccc21
InChIInChI=1S/C19H19NO3/c1-4-14-15-6-5-9-20-17(15)11-22-18-8-7-13(10-16(14)18)23-19(2,3)12-21/h4-10,12H,11H2,1-3H3/b14-4+
InChIKeyHYMUHMGMSXNODZ-LNKIKWGQSA-N
MW309.37 g/mol
LogP3.78
Rot. Bonds3

About 2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal

2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal (PubChem CID 89373558) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal.

Molecular Properties

Compound Name2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal
PubChem CID89373558
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal
SMILESC/C=C1/c2cc(OC(C)(C)C=O)ccc2OCc2ncccc21
InChIInChI=1S/C19H19NO3/c1-4-14-15-6-5-9-20-17(15)11-22-18-8-7-13(10-16(14)18)23-19(2,3)12-21/h4-10,12H,11H2,1-3H3/b14-4+
InChIKeyHYMUHMGMSXNODZ-LNKIKWGQSA-N
XLogP3.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal?
The IUPAC name of 2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal (CID 89373558) is 2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal.
What is the SMILES notation for 2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal?
The canonical SMILES for 2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal is C/C=C1/c2cc(OC(C)(C)C=O)ccc2OCc2ncccc21.
What is the InChIKey of 2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal?
The InChIKey is HYMUHMGMSXNODZ-LNKIKWGQSA-N. The full InChI is InChI=1S/C19H19NO3/c1-4-14-15-6-5-9-20-17(15)11-22-18-8-7-13(10-16(14)18)23-19(2,3)12-21/h4-10,12H,11H2,1-3H3/b14-4+.
What are the key properties of 2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal?
2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal has a molecular weight of 309.37 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanal is sourced from PubChem (CID 89373558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).