8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one

C23H19F4NO3 — CID 69161595

IUPAC8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one
SMILESCOc1cc(OC)cc(-c2cc(-c3cc(F)ccc3C(F)(F)F)c(=O)n3c2CCC3)c1
InChIInChI=1S/C23H19F4NO3/c1-30-15-8-13(9-16(11-15)31-2)17-12-19(22(29)28-7-3-4-21(17)28)18-10-14(24)5-6-20(18)23(25,26)27/h5-6,8-12H,3-4,7H2,1-2H3
InChIKeyHXOLCPVPCFDWPJ-UHFFFAOYSA-N
MW433.40 g/mol
LogP5.30
Rot. Bonds4

About 8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one

8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one (PubChem CID 69161595) has the molecular formula C23H19F4NO3 and a molecular weight of 433.40 g/mol. Its IUPAC name is 8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one.

Molecular Properties

Compound Name8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one
PubChem CID69161595
Molecular FormulaC23H19F4NO3
Molecular Weight433.40 g/mol
Exact Mass433.13
IUPAC Name8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one
SMILESCOc1cc(OC)cc(-c2cc(-c3cc(F)ccc3C(F)(F)F)c(=O)n3c2CCC3)c1
InChIInChI=1S/C23H19F4NO3/c1-30-15-8-13(9-16(11-15)31-2)17-12-19(22(29)28-7-3-4-21(17)28)18-10-14(24)5-6-20(18)23(25,26)27/h5-6,8-12H,3-4,7H2,1-2H3
InChIKeyHXOLCPVPCFDWPJ-UHFFFAOYSA-N
XLogP5.30
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The IUPAC name of 8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one (CID 69161595) is 8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one.
What is the SMILES notation for 8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The canonical SMILES for 8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one is COc1cc(OC)cc(-c2cc(-c3cc(F)ccc3C(F)(F)F)c(=O)n3c2CCC3)c1.
What is the InChIKey of 8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The InChIKey is HXOLCPVPCFDWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4NO3/c1-30-15-8-13(9-16(11-15)31-2)17-12-19(22(29)28-7-3-4-21(17)28)18-10-14(24)5-6-20(18)23(25,26)27/h5-6,8-12H,3-4,7H2,1-2H3.
What are the key properties of 8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one has a molecular weight of 433.40 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethoxyphenyl)-6-[5-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indolizin-5-one is sourced from PubChem (CID 69161595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).