5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C13H8Cl3F3O4 — CID 58934820

IUPAC5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOc1c(Cl)c(Cl)c(Cl)c2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H8Cl3F3O4/c1-2-22-10-8(16)7(15)6(14)4-3-5(12(20)21)11(13(17,18)19)23-9(4)10/h3,11H,2H2,1H3,(H,20,21)
InChIKeyHAFAQPWSXNLJMY-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.84
Rot. Bonds3

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

5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934820) has the molecular formula C13H8Cl3F3O4 and a molecular weight of 391.56 g/mol. Its IUPAC name is 5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934820
Molecular FormulaC13H8Cl3F3O4
Molecular Weight391.56 g/mol
Exact Mass389.94
IUPAC Name5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOc1c(Cl)c(Cl)c(Cl)c2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H8Cl3F3O4/c1-2-22-10-8(16)7(15)6(14)4-3-5(12(20)21)11(13(17,18)19)23-9(4)10/h3,11H,2H2,1H3,(H,20,21)
InChIKeyHAFAQPWSXNLJMY-UHFFFAOYSA-N
XLogP4.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934934
5,7-dichloro-6-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11245248
8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11153917
5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11417441
5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934559
ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 87870671
5-chloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11404950
2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159544481
(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
8-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid pentafluoride
CID 159983159
6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934603
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934820) is 5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCOc1c(Cl)c(Cl)c(Cl)c2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is HAFAQPWSXNLJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3F3O4/c1-2-22-10-8(16)7(15)6(14)4-3-5(12(20)21)11(13(17,18)19)23-9(4)10/h3,11H,2H2,1H3,(H,20,21).
What are the key properties of 5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 391.56 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).