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

C16H10Cl2F3NO4 — CID 22639016

IUPAC6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3ncccc3Cl)cc2OC1C(F)(F)F
InChIInChI=1S/C16H10Cl2F3NO4/c17-9-2-1-3-22-14(9)26-12-6-11-7(5-10(12)18)4-8(15(23)24)13(25-11)16(19,20)21/h1-3,5-6,8,13H,4H2,(H,23,24)
InChIKeyCKJPXWPOYZPJJA-UHFFFAOYSA-N
MW408.16 g/mol
LogP4.75
Rot. Bonds3

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

6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22639016) has the molecular formula C16H10Cl2F3NO4 and a molecular weight of 408.16 g/mol. Its IUPAC name is 6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22639016
Molecular FormulaC16H10Cl2F3NO4
Molecular Weight408.16 g/mol
Exact Mass406.99
IUPAC Name6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3ncccc3Cl)cc2OC1C(F)(F)F
InChIInChI=1S/C16H10Cl2F3NO4/c17-9-2-1-3-22-14(9)26-12-6-11-7(5-10(12)18)4-8(15(23)24)13(25-11)16(19,20)21/h1-3,5-6,8,13H,4H2,(H,23,24)
InChIKeyCKJPXWPOYZPJJA-UHFFFAOYSA-N
XLogP4.75
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.16
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22639016) is 6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)c(Oc3ncccc3Cl)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is CKJPXWPOYZPJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NO4/c17-9-2-1-3-22-14(9)26-12-6-11-7(5-10(12)18)4-8(15(23)24)13(25-11)16(19,20)21/h1-3,5-6,8,13H,4H2,(H,23,24).
What are the key properties of 6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 408.16 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(3-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22639016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).