6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid

C14H12Cl3F3O4 — CID 150657261

IUPAC6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid
SMILESCCCOC1=C2OC(C(F)(F)F)C(C(=O)O)C=C2C=C(Cl)C1(Cl)Cl
InChIInChI=1S/C14H12Cl3F3O4/c1-2-3-23-11-9-6(5-8(15)13(11,16)17)4-7(12(21)22)10(24-9)14(18,19)20/h4-5,7,10H,2-3H2,1H3,(H,21,22)
InChIKeyJDCRGAULLPXUSQ-UHFFFAOYSA-N
MW407.60 g/mol
LogP4.52
Rot. Bonds4

About 6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid

6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid (PubChem CID 150657261) has the molecular formula C14H12Cl3F3O4 and a molecular weight of 407.60 g/mol. Its IUPAC name is 6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid
PubChem CID150657261
Molecular FormulaC14H12Cl3F3O4
Molecular Weight407.60 g/mol
Exact Mass405.98
IUPAC Name6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid
SMILESCCCOC1=C2OC(C(F)(F)F)C(C(=O)O)C=C2C=C(Cl)C1(Cl)Cl
InChIInChI=1S/C14H12Cl3F3O4/c1-2-3-23-11-9-6(5-8(15)13(11,16)17)4-7(12(21)22)10(24-9)14(18,19)20/h4-5,7,10H,2-3H2,1H3,(H,21,22)
InChIKeyJDCRGAULLPXUSQ-UHFFFAOYSA-N
XLogP4.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid?
The IUPAC name of 6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid (CID 150657261) is 6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid is CCCOC1=C2OC(C(F)(F)F)C(C(=O)O)C=C2C=C(Cl)C1(Cl)Cl.
What is the InChIKey of 6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid?
The InChIKey is JDCRGAULLPXUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3F3O4/c1-2-3-23-11-9-6(5-8(15)13(11,16)17)4-7(12(21)22)10(24-9)14(18,19)20/h4-5,7,10H,2-3H2,1H3,(H,21,22).
What are the key properties of 6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid?
6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid has a molecular weight of 407.60 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,7-trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 150657261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).