methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

C21H19NO5 — CID 10338847

IUPACmethyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCCOC(=O)C(C#N)C1c2ccccc2COc2ccc(C(=O)OC)cc21
InChIInChI=1S/C21H19NO5/c1-3-26-21(24)17(11-22)19-15-7-5-4-6-14(15)12-27-18-9-8-13(10-16(18)19)20(23)25-2/h4-10,17,19H,3,12H2,1-2H3
InChIKeyYHTFLDZHMIQOBP-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.20
Rot. Bonds4

About methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (PubChem CID 10338847) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
PubChem CID10338847
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Namemethyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCCOC(=O)C(C#N)C1c2ccccc2COc2ccc(C(=O)OC)cc21
InChIInChI=1S/C21H19NO5/c1-3-26-21(24)17(11-22)19-15-7-5-4-6-14(15)12-27-18-9-8-13(10-16(18)19)20(23)25-2/h4-10,17,19H,3,12H2,1-2H3
InChIKeyYHTFLDZHMIQOBP-UHFFFAOYSA-N
XLogP3.20
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (CID 10338847) is methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is CCOC(=O)C(C#N)C1c2ccccc2COc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is YHTFLDZHMIQOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-26-21(24)17(11-22)19-15-7-5-4-6-14(15)12-27-18-9-8-13(10-16(18)19)20(23)25-2/h4-10,17,19H,3,12H2,1-2H3.
What are the key properties of methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 10338847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).