2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate

C19H16Cl3NO3 — CID 11144104

IUPAC2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
SMILESCC12ON(C(=O)OCC(Cl)(Cl)Cl)C(C)(c3ccccc31)c1ccccc12
InChIInChI=1S/C19H16Cl3NO3/c1-17-12-7-3-5-9-14(12)18(2,15-10-6-4-8-13(15)17)26-23(17)16(24)25-11-19(20,21)22/h3-10H,11H2,1-2H3
InChIKeyRIZAIOIMPVQUGS-UHFFFAOYSA-N
MW412.70 g/mol
LogP5.28
Rot. Bonds1

About 2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate

2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate (PubChem CID 11144104) has the molecular formula C19H16Cl3NO3 and a molecular weight of 412.70 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
PubChem CID11144104
Molecular FormulaC19H16Cl3NO3
Molecular Weight412.70 g/mol
Exact Mass411.02
IUPAC Name2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
SMILESCC12ON(C(=O)OCC(Cl)(Cl)Cl)C(C)(c3ccccc31)c1ccccc12
InChIInChI=1S/C19H16Cl3NO3/c1-17-12-7-3-5-9-14(12)18(2,15-10-6-4-8-13(15)17)26-23(17)16(24)25-11-19(20,21)22/h3-10H,11H2,1-2H3
InChIKeyRIZAIOIMPVQUGS-UHFFFAOYSA-N
XLogP5.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate (CID 11144104) is 2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate is CC12ON(C(=O)OCC(Cl)(Cl)Cl)C(C)(c3ccccc31)c1ccccc12.
What is the InChIKey of 2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
The InChIKey is RIZAIOIMPVQUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3NO3/c1-17-12-7-3-5-9-14(12)18(2,15-10-6-4-8-13(15)17)26-23(17)16(24)25-11-19(20,21)22/h3-10H,11H2,1-2H3.
What are the key properties of 2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate has a molecular weight of 412.70 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate is sourced from PubChem (CID 11144104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).