2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C17H19Cl2F3N2O5 — CID 155200431

IUPAC2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCONOCCN(C)CCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C17H19Cl2F3N2O5/c1-24(4-6-28-23-26-2)3-5-27-16(25)12-8-10-7-11(18)9-13(19)14(10)29-15(12)17(20,21)22/h7-9,15,23H,3-6H2,1-2H3
InChIKeyRROQRLWJJZUBCR-UHFFFAOYSA-N
MW459.25 g/mol
LogP3.26
Rot. Bonds9

About 2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155200431) has the molecular formula C17H19Cl2F3N2O5 and a molecular weight of 459.25 g/mol. Its IUPAC name is 2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155200431
Molecular FormulaC17H19Cl2F3N2O5
Molecular Weight459.25 g/mol
Exact Mass458.06
IUPAC Name2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCONOCCN(C)CCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C17H19Cl2F3N2O5/c1-24(4-6-28-23-26-2)3-5-27-16(25)12-8-10-7-11(18)9-13(19)14(10)29-15(12)17(20,21)22/h7-9,15,23H,3-6H2,1-2H3
InChIKeyRROQRLWJJZUBCR-UHFFFAOYSA-N
XLogP3.26
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155200431) is 2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CONOCCN(C)CCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of 2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is RROQRLWJJZUBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2F3N2O5/c1-24(4-6-28-23-26-2)3-5-27-16(25)12-8-10-7-11(18)9-13(19)14(10)29-15(12)17(20,21)22/h7-9,15,23H,3-6H2,1-2H3.
What are the key properties of 2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 459.25 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methoxyamino)oxyethyl-methylamino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155200431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).