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

C12H11ClF2O3 — CID 142920513

IUPAC(6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid
SMILESC=C/C(Cl)=C1/OC(C(C)(F)F)C(C(=O)O)=CC1=C
InChIInChI=1S/C12H11ClF2O3/c1-4-8(13)9-6(2)5-7(11(16)17)10(18-9)12(3,14)15/h4-5,10H,1-2H2,3H3,(H,16,17)/b9-8-
InChIKeyAPVRWGQLAFIHNS-HJWRWDBZSA-N
MW276.67 g/mol
LogP3.24
Rot. Bonds3

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

(6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid (PubChem CID 142920513) has the molecular formula C12H11ClF2O3 and a molecular weight of 276.67 g/mol. Its IUPAC name is (6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name(6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid
PubChem CID142920513
Molecular FormulaC12H11ClF2O3
Molecular Weight276.67 g/mol
Exact Mass276.04
IUPAC Name(6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid
SMILESC=C/C(Cl)=C1/OC(C(C)(F)F)C(C(=O)O)=CC1=C
InChIInChI=1S/C12H11ClF2O3/c1-4-8(13)9-6(2)5-7(11(16)17)10(18-9)12(3,14)15/h4-5,10H,1-2H2,3H3,(H,16,17)/b9-8-
InChIKeyAPVRWGQLAFIHNS-HJWRWDBZSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.67
LogP ≤ 53.24
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)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid?
The IUPAC name of (6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid (CID 142920513) is (6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid.
What is the SMILES notation for (6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid?
The canonical SMILES for (6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid is C=C/C(Cl)=C1/OC(C(C)(F)F)C(C(=O)O)=CC1=C.
What is the InChIKey of (6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid?
The InChIKey is APVRWGQLAFIHNS-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H11ClF2O3/c1-4-8(13)9-6(2)5-7(11(16)17)10(18-9)12(3,14)15/h4-5,10H,1-2H2,3H3,(H,16,17)/b9-8-.
What are the key properties of (6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid?
(6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid has a molecular weight of 276.67 g/mol, XLogP of 3.24, 3 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)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid is sourced from PubChem (CID 142920513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).