6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H17Cl2F3O4 — CID 11373641

IUPAC6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c(OCC3CCCCC3)c(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C18H17Cl2F3O4/c19-12-7-10-6-11(17(24)25)16(18(21,22)23)27-14(10)13(20)15(12)26-8-9-4-2-1-3-5-9/h6-7,9,16H,1-5,8H2,(H,24,25)
InChIKeyIYNNULVHDYXAQY-UHFFFAOYSA-N
MW425.23 g/mol
LogP5.74
Rot. Bonds4

About 6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11373641) has the molecular formula C18H17Cl2F3O4 and a molecular weight of 425.23 g/mol. Its IUPAC name is 6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11373641
Molecular FormulaC18H17Cl2F3O4
Molecular Weight425.23 g/mol
Exact Mass424.05
IUPAC Name6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c(OCC3CCCCC3)c(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C18H17Cl2F3O4/c19-12-7-10-6-11(17(24)25)16(18(21,22)23)27-14(10)13(20)15(12)26-8-9-4-2-1-3-5-9/h6-7,9,16H,1-5,8H2,(H,24,25)
InChIKeyIYNNULVHDYXAQY-UHFFFAOYSA-N
XLogP5.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.23
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11373641) is 6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Cl)c(OCC3CCCCC3)c(Cl)c2OC1C(F)(F)F.
What is the InChIKey of 6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is IYNNULVHDYXAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3O4/c19-12-7-10-6-11(17(24)25)16(18(21,22)23)27-14(10)13(20)15(12)26-8-9-4-2-1-3-5-9/h6-7,9,16H,1-5,8H2,(H,24,25).
What are the key properties of 6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 425.23 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11373641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).