6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C16H10Cl2F3NO4 — CID 22638986

IUPAC6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3ccc(Cl)cn3)cc2OC1C(F)(F)F
InChIInChI=1S/C16H10Cl2F3NO4/c17-8-1-2-13(22-6-8)25-12-5-11-7(4-10(12)18)3-9(15(23)24)14(26-11)16(19,20)21/h1-2,4-6,9,14H,3H2,(H,23,24)
InChIKeyYMBGLUWSFWFTOV-UHFFFAOYSA-N
MW408.16 g/mol
LogP4.75
Rot. Bonds3

About 6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638986) has the molecular formula C16H10Cl2F3NO4 and a molecular weight of 408.16 g/mol. Its IUPAC name is 6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638986
Molecular FormulaC16H10Cl2F3NO4
Molecular Weight408.16 g/mol
Exact Mass406.99
IUPAC Name6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3ccc(Cl)cn3)cc2OC1C(F)(F)F
InChIInChI=1S/C16H10Cl2F3NO4/c17-8-1-2-13(22-6-8)25-12-5-11-7(4-10(12)18)3-9(15(23)24)14(26-11)16(19,20)21/h1-2,4-6,9,14H,3H2,(H,23,24)
InChIKeyYMBGLUWSFWFTOV-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-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638986) is 6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)c(Oc3ccc(Cl)cn3)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is YMBGLUWSFWFTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NO4/c17-8-1-2-13(22-6-8)25-12-5-11-7(4-10(12)18)3-9(15(23)24)14(26-11)16(19,20)21/h1-2,4-6,9,14H,3H2,(H,23,24).
What are the key properties of 6-chloro-7-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-[(5-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-[(5-chloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).