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

C19H19NO4 — CID 71002668

IUPAC4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid
SMILESC/C=C1/c2cc(OCCCC(=O)O)ccc2OCc2ncccc21
InChIInChI=1S/C19H19NO4/c1-2-14-15-5-3-9-20-17(15)12-24-18-8-7-13(11-16(14)18)23-10-4-6-19(21)22/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,21,22)/b14-2+
InChIKeyOKOSRPLLBCAWQU-JLZUIIAYSA-N
MW325.36 g/mol
LogP3.67
Rot. Bonds5

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

4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid (PubChem CID 71002668) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid
PubChem CID71002668
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid
SMILESC/C=C1/c2cc(OCCCC(=O)O)ccc2OCc2ncccc21
InChIInChI=1S/C19H19NO4/c1-2-14-15-5-3-9-20-17(15)12-24-18-8-7-13(11-16(14)18)23-10-4-6-19(21)22/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,21,22)/b14-2+
InChIKeyOKOSRPLLBCAWQU-JLZUIIAYSA-N
XLogP3.67
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid?
The IUPAC name of 4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid (CID 71002668) is 4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid is C/C=C1/c2cc(OCCCC(=O)O)ccc2OCc2ncccc21.
What is the InChIKey of 4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid?
The InChIKey is OKOSRPLLBCAWQU-JLZUIIAYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-14-15-5-3-9-20-17(15)12-24-18-8-7-13(11-16(14)18)23-10-4-6-19(21)22/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,21,22)/b14-2+.
What are the key properties of 4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid?
4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(11E)-11-ethylidene-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid is sourced from PubChem (CID 71002668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).