6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C16H11ClF3NO5 — CID 22638963

IUPAC6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3cccc[n+]3[O-])cc2OC1C(F)(F)F
InChIInChI=1S/C16H11ClF3NO5/c17-10-6-8-5-9(15(22)23)14(16(18,19)20)26-11(8)7-12(10)25-13-3-1-2-4-21(13)24/h1-4,6-7,9,14H,5H2,(H,22,23)
InChIKeyARRIZBFWZBUBCK-UHFFFAOYSA-N
MW389.71 g/mol
LogP3.33
Rot. Bonds3

About 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638963) has the molecular formula C16H11ClF3NO5 and a molecular weight of 389.71 g/mol. Its IUPAC name is 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638963
Molecular FormulaC16H11ClF3NO5
Molecular Weight389.71 g/mol
Exact Mass389.03
IUPAC Name6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3cccc[n+]3[O-])cc2OC1C(F)(F)F
InChIInChI=1S/C16H11ClF3NO5/c17-10-6-8-5-9(15(22)23)14(16(18,19)20)26-11(8)7-12(10)25-13-3-1-2-4-21(13)24/h1-4,6-7,9,14H,5H2,(H,22,23)
InChIKeyARRIZBFWZBUBCK-UHFFFAOYSA-N
XLogP3.33
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638963) is 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)c(Oc3cccc[n+]3[O-])cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is ARRIZBFWZBUBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO5/c17-10-6-8-5-9(15(22)23)14(16(18,19)20)26-11(8)7-12(10)25-13-3-1-2-4-21(13)24/h1-4,6-7,9,14H,5H2,(H,22,23).
What are the key properties of 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 389.71 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(1-oxidopyridin-1-ium-2-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).