3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C18H19ClF3NO8 — CID 155200311

IUPAC3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCONOCCCOC(=O)OCOC(=O)C1=Cc2cc(Cl)cc(C)c2OC1C(F)(F)F
InChIInChI=1S/C18H19ClF3NO8/c1-10-6-12(19)7-11-8-13(15(18(20,21)22)31-14(10)11)16(24)28-9-29-17(25)27-4-3-5-30-23-26-2/h6-8,15,23H,3-5,9H2,1-2H3
InChIKeyCQCULOOKIIUCQA-UHFFFAOYSA-N
MW469.80 g/mol
LogP3.48
Rot. Bonds9

About 3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155200311) has the molecular formula C18H19ClF3NO8 and a molecular weight of 469.80 g/mol. Its IUPAC name is 3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155200311
Molecular FormulaC18H19ClF3NO8
Molecular Weight469.80 g/mol
Exact Mass469.08
IUPAC Name3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCONOCCCOC(=O)OCOC(=O)C1=Cc2cc(Cl)cc(C)c2OC1C(F)(F)F
InChIInChI=1S/C18H19ClF3NO8/c1-10-6-12(19)7-11-8-13(15(18(20,21)22)31-14(10)11)16(24)28-9-29-17(25)27-4-3-5-30-23-26-2/h6-8,15,23H,3-5,9H2,1-2H3
InChIKeyCQCULOOKIIUCQA-UHFFFAOYSA-N
XLogP3.48
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.80
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-nitrooxypropoxycarbonyloxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248676
aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889799
2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182445
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182293
2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182315
4-nitrosooxybutoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248654
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182419
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182471
[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154373500
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699686
4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182249

Frequently Asked Questions

What is the IUPAC name of 3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155200311) is 3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CONOCCCOC(=O)OCOC(=O)C1=Cc2cc(Cl)cc(C)c2OC1C(F)(F)F.
What is the InChIKey of 3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is CQCULOOKIIUCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NO8/c1-10-6-12(19)7-11-8-13(15(18(20,21)22)31-14(10)11)16(24)28-9-29-17(25)27-4-3-5-30-23-26-2/h6-8,15,23H,3-5,9H2,1-2H3.
What are the key properties of 3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 469.80 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155200311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).