[(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C15H14Cl2F3N3O5 — CID 118239261

IUPAC[(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCN(CCO)/N=N\OCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C15H14Cl2F3N3O5/c1-23(2-3-24)21-22-27-7-26-14(25)10-5-8-4-9(16)6-11(17)12(8)28-13(10)15(18,19)20/h4-6,13,24H,2-3,7H2,1H3/b22-21-
InChIKeyHLZYNIDEWAHKBE-DQRAZIAOSA-N
MW444.19 g/mol
LogP3.42
Rot. Bonds7

About [(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

[(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118239261) has the molecular formula C15H14Cl2F3N3O5 and a molecular weight of 444.19 g/mol. Its IUPAC name is [(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118239261
Molecular FormulaC15H14Cl2F3N3O5
Molecular Weight444.19 g/mol
Exact Mass443.03
IUPAC Name[(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCN(CCO)/N=N\OCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C15H14Cl2F3N3O5/c1-23(2-3-24)21-22-27-7-26-14(25)10-5-8-4-9(16)6-11(17)12(8)28-13(10)15(18,19)20/h4-6,13,24H,2-3,7H2,1H3/b22-21-
InChIKeyHLZYNIDEWAHKBE-DQRAZIAOSA-N
XLogP3.42
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.19
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate 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 [(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of [(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118239261) is [(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for [(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for [(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CN(CCO)/N=N\OCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of [(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is HLZYNIDEWAHKBE-DQRAZIAOSA-N. The full InChI is InChI=1S/C15H14Cl2F3N3O5/c1-23(2-3-24)21-22-27-7-26-14(25)10-5-8-4-9(16)6-11(17)12(8)28-13(10)15(18,19)20/h4-6,13,24H,2-3,7H2,1H3/b22-21-.
What are the key properties of [(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
[(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 444.19 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118239261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).