5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C13H9Cl2F3O5 — CID 11417441

IUPAC5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1c(Cl)c2c(c(Cl)c1OC)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H9Cl2F3O5/c1-21-9-6(14)4-3-5(12(19)20)11(13(16,17)18)23-8(4)7(15)10(9)22-2/h3,11H,1-2H3,(H,19,20)
InChIKeyXUZGBOIQEGCCDC-UHFFFAOYSA-N
MW373.11 g/mol
LogP3.80
Rot. Bonds3

About 5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11417441) has the molecular formula C13H9Cl2F3O5 and a molecular weight of 373.11 g/mol. Its IUPAC name is 5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11417441
Molecular FormulaC13H9Cl2F3O5
Molecular Weight373.11 g/mol
Exact Mass371.98
IUPAC Name5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1c(Cl)c2c(c(Cl)c1OC)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H9Cl2F3O5/c1-21-9-6(14)4-3-5(12(19)20)11(13(16,17)18)23-8(4)7(15)10(9)22-2/h3,11H,1-2H3,(H,19,20)
InChIKeyXUZGBOIQEGCCDC-UHFFFAOYSA-N
XLogP3.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.11
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 87870671
5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934820
5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934934
8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11153917
6-hydroxy-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158268069
5,7-dichloro-6-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11245248
(2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159483702
5-chloro-8-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 154393503
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224
8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 52942642
5-chloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11404950
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484

Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11417441) is 5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is COc1c(Cl)c2c(c(Cl)c1OC)OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is XUZGBOIQEGCCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3O5/c1-21-9-6(14)4-3-5(12(19)20)11(13(16,17)18)23-8(4)7(15)10(9)22-2/h3,11H,1-2H3,(H,19,20).
What are the key properties of 5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 373.11 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11417441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).