[5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C24H25Cl3N4O6 — CID 14885466

IUPAC[5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C24H25Cl3N4O6/c1-15(32)33-14-18-20(34-12-16-8-4-2-5-9-16)21(35-13-17-10-6-3-7-11-17)19(30-31-29)22(36-18)37-23(28)24(25,26)27/h2-11,18-22,28H,12-14H2,1H3/b28-23+
InChIKeyZLPSPCBQPLCOIH-WEMUOSSPSA-N
MW571.85 g/mol
LogP5.49
Rot. Bonds10

About [5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 14885466) has the molecular formula C24H25Cl3N4O6 and a molecular weight of 571.85 g/mol. Its IUPAC name is [5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID14885466
Molecular FormulaC24H25Cl3N4O6
Molecular Weight571.85 g/mol
Exact Mass570.08
IUPAC Name[5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C24H25Cl3N4O6/c1-15(32)33-14-18-20(34-12-16-8-4-2-5-9-16)21(35-13-17-10-6-3-7-11-17)19(30-31-29)22(36-18)37-23(28)24(25,26)27/h2-11,18-22,28H,12-14H2,1H3/b28-23+
InChIKeyZLPSPCBQPLCOIH-WEMUOSSPSA-N
XLogP5.49
TPSA135.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.85
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 14885466) is [5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1OC(COC(C)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is ZLPSPCBQPLCOIH-WEMUOSSPSA-N. The full InChI is InChI=1S/C24H25Cl3N4O6/c1-15(32)33-14-18-20(34-12-16-8-4-2-5-9-16)21(35-13-17-10-6-3-7-11-17)19(30-31-29)22(36-18)37-23(28)24(25,26)27/h2-11,18-22,28H,12-14H2,1H3/b28-23+.
What are the key properties of [5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 571.85 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-azido-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 14885466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).