(6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid

C11H8ClF3O3 — CID 142174485

IUPAC(6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
SMILESC=C/C(Cl)=C1/OC(C(F)(F)F)C(C(=O)O)=CC1=C
InChIInChI=1S/C11H8ClF3O3/c1-3-7(12)8-5(2)4-6(10(16)17)9(18-8)11(13,14)15/h3-4,9H,1-2H2,(H,16,17)/b8-7-
InChIKeyUVSQMTOKDQSNOX-FPLPWBNLSA-N
MW280.63 g/mol
LogP3.15
Rot. Bonds2

About (6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid

(6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid (PubChem CID 142174485) has the molecular formula C11H8ClF3O3 and a molecular weight of 280.63 g/mol. Its IUPAC name is (6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name(6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
PubChem CID142174485
Molecular FormulaC11H8ClF3O3
Molecular Weight280.63 g/mol
Exact Mass280.01
IUPAC Name(6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
SMILESC=C/C(Cl)=C1/OC(C(F)(F)F)C(C(=O)O)=CC1=C
InChIInChI=1S/C11H8ClF3O3/c1-3-7(12)8-5(2)4-6(10(16)17)9(18-8)11(13,14)15/h3-4,9H,1-2H2,(H,16,17)/b8-7-
InChIKeyUVSQMTOKDQSNOX-FPLPWBNLSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The IUPAC name of (6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid (CID 142174485) is (6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid.
What is the SMILES notation for (6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The canonical SMILES for (6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid is C=C/C(Cl)=C1/OC(C(F)(F)F)C(C(=O)O)=CC1=C.
What is the InChIKey of (6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
The InChIKey is UVSQMTOKDQSNOX-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H8ClF3O3/c1-3-7(12)8-5(2)4-6(10(16)17)9(18-8)11(13,14)15/h3-4,9H,1-2H2,(H,16,17)/b8-7-.
What are the key properties of (6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid?
(6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid has a molecular weight of 280.63 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid is sourced from PubChem (CID 142174485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).