6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C17H11Cl2F3O4 — CID 22638920

IUPAC6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3ccc(Cl)cc3)cc2OC1C(F)(F)F
InChIInChI=1S/C17H11Cl2F3O4/c18-9-1-3-10(4-2-9)25-14-7-13-8(6-12(14)19)5-11(16(23)24)15(26-13)17(20,21)22/h1-4,6-7,11,15H,5H2,(H,23,24)
InChIKeyZZMUSTSDWDUJJU-UHFFFAOYSA-N
MW407.17 g/mol
LogP5.35
Rot. Bonds3

About 6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638920) has the molecular formula C17H11Cl2F3O4 and a molecular weight of 407.17 g/mol. Its IUPAC name is 6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638920
Molecular FormulaC17H11Cl2F3O4
Molecular Weight407.17 g/mol
Exact Mass406.00
IUPAC Name6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3ccc(Cl)cc3)cc2OC1C(F)(F)F
InChIInChI=1S/C17H11Cl2F3O4/c18-9-1-3-10(4-2-9)25-14-7-13-8(6-12(14)19)5-11(16(23)24)15(26-13)17(20,21)22/h1-4,6-7,11,15H,5H2,(H,23,24)
InChIKeyZZMUSTSDWDUJJU-UHFFFAOYSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.17
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638920) is 6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)c(Oc3ccc(Cl)cc3)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is ZZMUSTSDWDUJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3O4/c18-9-1-3-10(4-2-9)25-14-7-13-8(6-12(14)19)5-11(16(23)24)15(26-13)17(20,21)22/h1-4,6-7,11,15H,5H2,(H,23,24).
What are the key properties of 6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 407.17 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).