ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid

C16H19F3O4 — CID 142947300

IUPACethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid
SMILESCC.COC1=C(C)C=C2C=C(C(=O)O)C(C(F)(F)F)OC2=CC1
InChIInChI=1S/C14H13F3O4.C2H6/c1-7-5-8-6-9(13(18)19)12(14(15,16)17)21-11(8)4-3-10(7)20-2;1-2/h4-6,12H,3H2,1-2H3,(H,18,19);1-2H3
InChIKeyQNMGZTHPQXAFMG-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.12
Rot. Bonds2

About ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid

ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid (PubChem CID 142947300) has the molecular formula C16H19F3O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid.

Molecular Properties

Compound Nameethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid
PubChem CID142947300
Molecular FormulaC16H19F3O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Nameethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid
SMILESCC.COC1=C(C)C=C2C=C(C(=O)O)C(C(F)(F)F)OC2=CC1
InChIInChI=1S/C14H13F3O4.C2H6/c1-7-5-8-6-9(13(18)19)12(14(15,16)17)21-11(8)4-3-10(7)20-2;1-2/h4-6,12H,3H2,1-2H3,(H,18,19);1-2H3
InChIKeyQNMGZTHPQXAFMG-UHFFFAOYSA-N
XLogP4.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid?
The IUPAC name of ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid (CID 142947300) is ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid.
What is the SMILES notation for ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid?
The canonical SMILES for ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid is CC.COC1=C(C)C=C2C=C(C(=O)O)C(C(F)(F)F)OC2=CC1.
What is the InChIKey of ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid?
The InChIKey is QNMGZTHPQXAFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O4.C2H6/c1-7-5-8-6-9(13(18)19)12(14(15,16)17)21-11(8)4-3-10(7)20-2;1-2/h4-6,12H,3H2,1-2H3,(H,18,19);1-2H3.
What are the key properties of ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid?
ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid has a molecular weight of 332.32 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methoxy-6-methyl-2-(trifluoromethyl)-2,8-dihydrocyclohepta[b]pyran-3-carboxylic acid is sourced from PubChem (CID 142947300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).