methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate

C23H19NO5 — CID 91377395

IUPACmethyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCc2cccc3c2NC(=O)c2ccccc2O3)c1
InChIInChI=1S/C23H19NO5/c1-27-23(26)16-7-4-8-17(14-16)28-13-12-15-6-5-11-20-21(15)24-22(25)18-9-2-3-10-19(18)29-20/h2-11,14H,12-13H2,1H3,(H,24,25)
InChIKeyKZEDSYALZRITGG-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.45
Rot. Bonds5

About methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate

methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate (PubChem CID 91377395) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate
PubChem CID91377395
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Namemethyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCc2cccc3c2NC(=O)c2ccccc2O3)c1
InChIInChI=1S/C23H19NO5/c1-27-23(26)16-7-4-8-17(14-16)28-13-12-15-6-5-11-20-21(15)24-22(25)18-9-2-3-10-19(18)29-20/h2-11,14H,12-13H2,1H3,(H,24,25)
InChIKeyKZEDSYALZRITGG-UHFFFAOYSA-N
XLogP4.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate?
The IUPAC name of methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate (CID 91377395) is methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate?
The canonical SMILES for methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate is COC(=O)c1cccc(OCCc2cccc3c2NC(=O)c2ccccc2O3)c1.
What is the InChIKey of methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate?
The InChIKey is KZEDSYALZRITGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-27-23(26)16-7-4-8-17(14-16)28-13-12-15-6-5-11-20-21(15)24-22(25)18-9-2-3-10-19(18)29-20/h2-11,14H,12-13H2,1H3,(H,24,25).
What are the key properties of methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate?
methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate has a molecular weight of 389.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(6-oxo-5H-benzo[b][1,4]benzoxazepin-4-yl)ethoxy]benzoate is sourced from PubChem (CID 91377395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).