6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C16H9Cl3F3NO4 — CID 22639052

IUPAC6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3cc(Cl)cc(Cl)n3)cc2OC1C(F)(F)F
InChIInChI=1S/C16H9Cl3F3NO4/c17-7-3-12(19)23-13(4-7)26-11-5-10-6(2-9(11)18)1-8(15(24)25)14(27-10)16(20,21)22/h2-5,8,14H,1H2,(H,24,25)
InChIKeyAQTVOOKCQWJVBP-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.40
Rot. Bonds3

About 6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22639052) has the molecular formula C16H9Cl3F3NO4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22639052
Molecular FormulaC16H9Cl3F3NO4
Molecular Weight442.60 g/mol
Exact Mass440.95
IUPAC Name6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3cc(Cl)cc(Cl)n3)cc2OC1C(F)(F)F
InChIInChI=1S/C16H9Cl3F3NO4/c17-7-3-12(19)23-13(4-7)26-11-5-10-6(2-9(11)18)1-8(15(24)25)14(27-10)16(20,21)22/h2-5,8,14H,1H2,(H,24,25)
InChIKeyAQTVOOKCQWJVBP-UHFFFAOYSA-N
XLogP5.40
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22639052) is 6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)c(Oc3cc(Cl)cc(Cl)n3)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is AQTVOOKCQWJVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3F3NO4/c17-7-3-12(19)23-13(4-7)26-11-5-10-6(2-9(11)18)1-8(15(24)25)14(27-10)16(20,21)22/h2-5,8,14H,1H2,(H,24,25).
What are the key properties of 6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 442.60 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22639052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).