1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one

C20H15F7O3 — CID 158924731

IUPAC1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one
SMILESCOc1ccc(CC(C)=O)cc1CC(=O)Cc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C20H15F7O3/c1-9(28)5-10-3-4-14(30-2)11(6-10)7-12(29)8-13-16(21)18(23)15(20(25,26)27)19(24)17(13)22/h3-4,6H,5,7-8H2,1-2H3
InChIKeyJIHFTMYVRZBAJS-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.76
Rot. Bonds7

About 1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one

1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 158924731) has the molecular formula C20H15F7O3 and a molecular weight of 436.32 g/mol. Its IUPAC name is 1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one
PubChem CID158924731
Molecular FormulaC20H15F7O3
Molecular Weight436.32 g/mol
Exact Mass436.09
IUPAC Name1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one
SMILESCOc1ccc(CC(C)=O)cc1CC(=O)Cc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C20H15F7O3/c1-9(28)5-10-3-4-14(30-2)11(6-10)7-12(29)8-13-16(21)18(23)15(20(25,26)27)19(24)17(13)22/h3-4,6H,5,7-8H2,1-2H3
InChIKeyJIHFTMYVRZBAJS-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one (CID 158924731) is 1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one is COc1ccc(CC(C)=O)cc1CC(=O)Cc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is JIHFTMYVRZBAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F7O3/c1-9(28)5-10-3-4-14(30-2)11(6-10)7-12(29)8-13-16(21)18(23)15(20(25,26)27)19(24)17(13)22/h3-4,6H,5,7-8H2,1-2H3.
What are the key properties of 1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one?
1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 436.32 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(2-oxopropyl)phenyl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 158924731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).