ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate

C17H19NO5 — CID 54680376

IUPACethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)NC(c2ccccc2)=C(OCC)C1
InChIInChI=1S/C17H19NO5/c1-3-22-13-10-12(17(21)23-4-2)15(19)16(20)18-14(13)11-8-6-5-7-9-11/h5-9,19H,3-4,10H2,1-2H3,(H,18,20)
InChIKeyZJKGXVNHVGUIQH-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.29
Rot. Bonds5

About ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate

ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate (PubChem CID 54680376) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate
PubChem CID54680376
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)NC(c2ccccc2)=C(OCC)C1
InChIInChI=1S/C17H19NO5/c1-3-22-13-10-12(17(21)23-4-2)15(19)16(20)18-14(13)11-8-6-5-7-9-11/h5-9,19H,3-4,10H2,1-2H3,(H,18,20)
InChIKeyZJKGXVNHVGUIQH-UHFFFAOYSA-N
XLogP2.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate?
The IUPAC name of ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate (CID 54680376) is ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate?
The canonical SMILES for ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate is CCOC(=O)C1=C(O)C(=O)NC(c2ccccc2)=C(OCC)C1.
What is the InChIKey of ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate?
The InChIKey is ZJKGXVNHVGUIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-22-13-10-12(17(21)23-4-2)15(19)16(20)18-14(13)11-8-6-5-7-9-11/h5-9,19H,3-4,10H2,1-2H3,(H,18,20).
What are the key properties of ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate?
ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate is sourced from PubChem (CID 54680376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).