methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate

C22H23NO5 — CID 142075358

IUPACmethyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate
SMILESCCC1=C(COON)c2c(OCC(=O)OC)cccc2/C1=C\c1ccccc1
InChIInChI=1S/C22H23NO5/c1-3-16-18(12-15-8-5-4-6-9-15)17-10-7-11-20(26-14-21(24)25-2)22(17)19(16)13-27-28-23/h4-12H,3,13-14,23H2,1-2H3/b18-12-
InChIKeyBDQUFRMSJJZGBF-PDGQHHTCSA-N
MW381.43 g/mol
LogP3.78
Rot. Bonds8

About methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate

methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate (PubChem CID 142075358) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate
PubChem CID142075358
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namemethyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate
SMILESCCC1=C(COON)c2c(OCC(=O)OC)cccc2/C1=C\c1ccccc1
InChIInChI=1S/C22H23NO5/c1-3-16-18(12-15-8-5-4-6-9-15)17-10-7-11-20(26-14-21(24)25-2)22(17)19(16)13-27-28-23/h4-12H,3,13-14,23H2,1-2H3/b18-12-
InChIKeyBDQUFRMSJJZGBF-PDGQHHTCSA-N
XLogP3.78
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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2-hydroxy-6-(2-methoxy-2-oxoethoxy)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate?
The IUPAC name of methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate (CID 142075358) is methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate is CCC1=C(COON)c2c(OCC(=O)OC)cccc2/C1=C\c1ccccc1.
What is the InChIKey of methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate?
The InChIKey is BDQUFRMSJJZGBF-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-16-18(12-15-8-5-4-6-9-15)17-10-7-11-20(26-14-21(24)25-2)22(17)19(16)13-27-28-23/h4-12H,3,13-14,23H2,1-2H3/b18-12-.
What are the key properties of methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate?
methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate has a molecular weight of 381.43 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1Z)-3-(aminoperoxymethyl)-1-benzylidene-2-ethylinden-4-yl]oxyacetate is sourced from PubChem (CID 142075358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).