methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate

C15H14F6O4 — CID 102132840

IUPACmethyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate
SMILESCOC(=O)C1C(C(F)(F)F)=CC(C(F)(F)F)=C(C)C(OC)=C1C(C)=O
InChIInChI=1S/C15H14F6O4/c1-6-8(14(16,17)18)5-9(15(19,20)21)11(13(23)25-4)10(7(2)22)12(6)24-3/h5,11H,1-4H3
InChIKeyJTPGTIDVDCYDIJ-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.65
Rot. Bonds3

About methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate

methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate (PubChem CID 102132840) has the molecular formula C15H14F6O4 and a molecular weight of 372.26 g/mol. Its IUPAC name is methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate
PubChem CID102132840
Molecular FormulaC15H14F6O4
Molecular Weight372.26 g/mol
Exact Mass372.08
IUPAC Namemethyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate
SMILESCOC(=O)C1C(C(F)(F)F)=CC(C(F)(F)F)=C(C)C(OC)=C1C(C)=O
InChIInChI=1S/C15H14F6O4/c1-6-8(14(16,17)18)5-9(15(19,20)21)11(13(23)25-4)10(7(2)22)12(6)24-3/h5,11H,1-4H3
InChIKeyJTPGTIDVDCYDIJ-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate?
The IUPAC name of methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate (CID 102132840) is methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate is COC(=O)C1C(C(F)(F)F)=CC(C(F)(F)F)=C(C)C(OC)=C1C(C)=O.
What is the InChIKey of methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate?
The InChIKey is JTPGTIDVDCYDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6O4/c1-6-8(14(16,17)18)5-9(15(19,20)21)11(13(23)25-4)10(7(2)22)12(6)24-3/h5,11H,1-4H3.
What are the key properties of methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate?
methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate has a molecular weight of 372.26 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-methoxy-4-methyl-5,7-bis(trifluoromethyl)cyclohepta-2,4,6-triene-1-carboxylate is sourced from PubChem (CID 102132840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).