methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate

C18H16ClF3O4 — CID 10091695

IUPACmethyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)=C(C(C)=O)C1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3O4/c1-8(23)14-9(2)26-10(3)15(17(24)25-4)16(14)11-5-6-13(19)12(7-11)18(20,21)22/h5-7,16H,1-4H3
InChIKeyKPPGQBOWCBVPNM-UHFFFAOYSA-N
MW388.77 g/mol
LogP4.78
Rot. Bonds3

About methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate

methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate (PubChem CID 10091695) has the molecular formula C18H16ClF3O4 and a molecular weight of 388.77 g/mol. Its IUPAC name is methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate
PubChem CID10091695
Molecular FormulaC18H16ClF3O4
Molecular Weight388.77 g/mol
Exact Mass388.07
IUPAC Namemethyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)=C(C(C)=O)C1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3O4/c1-8(23)14-9(2)26-10(3)15(17(24)25-4)16(14)11-5-6-13(19)12(7-11)18(20,21)22/h5-7,16H,1-4H3
InChIKeyKPPGQBOWCBVPNM-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate (CID 10091695) is methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(C)=C(C(C)=O)C1c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate?
The InChIKey is KPPGQBOWCBVPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3O4/c1-8(23)14-9(2)26-10(3)15(17(24)25-4)16(14)11-5-6-13(19)12(7-11)18(20,21)22/h5-7,16H,1-4H3.
What are the key properties of methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate?
methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate has a molecular weight of 388.77 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 10091695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).