3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one

C29H27F3N2O3 — CID 70317900

IUPAC3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one
SMILESCOc1ccc(C2=C(c3cc(F)cc(F)c3)c3ccc(OCCCN4CCNCC4)cc3C2=O)cc1F
InChIInChI=1S/C29H27F3N2O3/c1-36-26-6-3-18(15-25(26)32)28-27(19-13-20(30)16-21(31)14-19)23-5-4-22(17-24(23)29(28)35)37-12-2-9-34-10-7-33-8-11-34/h3-6,13-17,33H,2,7-12H2,1H3
InChIKeyAAAAHMHSBPFZDS-UHFFFAOYSA-N
MW508.54 g/mol
LogP4.94
Rot. Bonds8

About 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one

3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one (PubChem CID 70317900) has the molecular formula C29H27F3N2O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one
PubChem CID70317900
Molecular FormulaC29H27F3N2O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC Name3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one
SMILESCOc1ccc(C2=C(c3cc(F)cc(F)c3)c3ccc(OCCCN4CCNCC4)cc3C2=O)cc1F
InChIInChI=1S/C29H27F3N2O3/c1-36-26-6-3-18(15-25(26)32)28-27(19-13-20(30)16-21(31)14-19)23-5-4-22(17-24(23)29(28)35)37-12-2-9-34-10-7-33-8-11-34/h3-6,13-17,33H,2,7-12H2,1H3
InChIKeyAAAAHMHSBPFZDS-UHFFFAOYSA-N
XLogP4.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one (CID 70317900) is 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one is COc1ccc(C2=C(c3cc(F)cc(F)c3)c3ccc(OCCCN4CCNCC4)cc3C2=O)cc1F.
What is the InChIKey of 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one?
The InChIKey is AAAAHMHSBPFZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O3/c1-36-26-6-3-18(15-25(26)32)28-27(19-13-20(30)16-21(31)14-19)23-5-4-22(17-24(23)29(28)35)37-12-2-9-34-10-7-33-8-11-34/h3-6,13-17,33H,2,7-12H2,1H3.
What are the key properties of 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one?
3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one has a molecular weight of 508.54 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-(3-piperazin-1-ylpropoxy)inden-1-one is sourced from PubChem (CID 70317900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).