2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione

C17H17F3O4 — CID 100943601

IUPAC2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione
SMILESCOC1(c2ccc(C(F)(F)F)cc2)C(=O)C(C)=C(OC(C)C)C1=O
InChIInChI=1S/C17H17F3O4/c1-9(2)24-13-10(3)14(21)16(23-4,15(13)22)11-5-7-12(8-6-11)17(18,19)20/h5-9H,1-4H3
InChIKeyDPQIOUCVXRPNNM-UHFFFAOYSA-N
MW342.31 g/mol
LogP3.40
Rot. Bonds4

About 2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione

2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione (PubChem CID 100943601) has the molecular formula C17H17F3O4 and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione
PubChem CID100943601
Molecular FormulaC17H17F3O4
Molecular Weight342.31 g/mol
Exact Mass342.11
IUPAC Name2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione
SMILESCOC1(c2ccc(C(F)(F)F)cc2)C(=O)C(C)=C(OC(C)C)C1=O
InChIInChI=1S/C17H17F3O4/c1-9(2)24-13-10(3)14(21)16(23-4,15(13)22)11-5-7-12(8-6-11)17(18,19)20/h5-9H,1-4H3
InChIKeyDPQIOUCVXRPNNM-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione (CID 100943601) is 2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione is COC1(c2ccc(C(F)(F)F)cc2)C(=O)C(C)=C(OC(C)C)C1=O.
What is the InChIKey of 2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione?
The InChIKey is DPQIOUCVXRPNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O4/c1-9(2)24-13-10(3)14(21)16(23-4,15(13)22)11-5-7-12(8-6-11)17(18,19)20/h5-9H,1-4H3.
What are the key properties of 2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione?
2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione has a molecular weight of 342.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-5-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 100943601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).