(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate

C19H16O6 — CID 131714551

IUPAC(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
SMILESCOC(=O)COC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIInChI=1S/C19H16O6/c1-23-18(21)11-25-17(20)9-12-6-7-16-15(8-12)19(22)14-5-3-2-4-13(14)10-24-16/h2-8H,9-11H2,1H3
InChIKeyJCLUZMRKZQDLRU-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.07
Rot. Bonds4

About (2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate

(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate (PubChem CID 131714551) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
PubChem CID131714551
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
SMILESCOC(=O)COC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIInChI=1S/C19H16O6/c1-23-18(21)11-25-17(20)9-12-6-7-16-15(8-12)19(22)14-5-3-2-4-13(14)10-24-16/h2-8H,9-11H2,1H3
InChIKeyJCLUZMRKZQDLRU-UHFFFAOYSA-N
XLogP2.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate with MolForge

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Related Compounds

[(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 164671500
potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 23665785
2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate
CID 144714408
N-hydroxy-N-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]acetamide
CID 10637730
[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate
CID 10806985
[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 165413354
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 159686025
methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 139600509
methyl 2-[(11Z)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 71315783
2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one
CID 90675019
ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate
CID 23333604

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
The IUPAC name of (2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate (CID 131714551) is (2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate is COC(=O)COC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2.
What is the InChIKey of (2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
The InChIKey is JCLUZMRKZQDLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-23-18(21)11-25-17(20)9-12-6-7-16-15(8-12)19(22)14-5-3-2-4-13(14)10-24-16/h2-8H,9-11H2,1H3.
What are the key properties of (2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate?
(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate has a molecular weight of 340.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate is sourced from PubChem (CID 131714551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).