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

C23H15F7O2 — CID 157110326

IUPAC1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(CC(=O)Cc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2c1
InChIInChI=1S/C23H15F7O2/c1-11(31)6-12-7-13-4-2-3-5-16(13)14(8-12)9-15(32)10-17-19(24)21(26)18(23(28,29)30)22(27)20(17)25/h2-5,7-8H,6,9-10H2,1H3
InChIKeyAGTSXJSFKYZGIY-UHFFFAOYSA-N
MW456.36 g/mol
LogP5.90
Rot. Bonds6

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

1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 157110326) has the molecular formula C23H15F7O2 and a molecular weight of 456.36 g/mol. Its IUPAC name is 1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one
PubChem CID157110326
Molecular FormulaC23H15F7O2
Molecular Weight456.36 g/mol
Exact Mass456.10
IUPAC Name1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(CC(=O)Cc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2c1
InChIInChI=1S/C23H15F7O2/c1-11(31)6-12-7-13-4-2-3-5-16(13)14(8-12)9-15(32)10-17-19(24)21(26)18(23(28,29)30)22(27)20(17)25/h2-5,7-8H,6,9-10H2,1H3
InChIKeyAGTSXJSFKYZGIY-UHFFFAOYSA-N
XLogP5.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.36
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one (CID 157110326) is 1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one is CC(=O)Cc1cc(CC(=O)Cc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2c1.
What is the InChIKey of 1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is AGTSXJSFKYZGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7O2/c1-11(31)6-12-7-13-4-2-3-5-16(13)14(8-12)9-15(32)10-17-19(24)21(26)18(23(28,29)30)22(27)20(17)25/h2-5,7-8H,6,9-10H2,1H3.
What are the key properties of 1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one?
1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 456.36 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxopropyl)naphthalen-1-yl]-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 157110326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).