3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one

C30H29F3N2O5S — CID 70314319

IUPAC3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one
SMILESCOc1ccc(C2=C(c3ccc(F)cc3F)c3ccc(OCCCN4CCN(S(C)(=O)=O)CC4)cc3C2=O)cc1F
InChIInChI=1S/C30H29F3N2O5S/c1-39-27-9-4-19(16-26(27)33)28-29(23-7-5-20(31)17-25(23)32)22-8-6-21(18-24(22)30(28)36)40-15-3-10-34-11-13-35(14-12-34)41(2,37)38/h4-9,16-18H,3,10-15H2,1-2H3
InChIKeyDUBSQNZGZTVLBU-UHFFFAOYSA-N
MW586.63 g/mol
LogP4.61
Rot. Bonds9

About 3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one

3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one (PubChem CID 70314319) has the molecular formula C30H29F3N2O5S and a molecular weight of 586.63 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one
PubChem CID70314319
Molecular FormulaC30H29F3N2O5S
Molecular Weight586.63 g/mol
Exact Mass586.17
IUPAC Name3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one
SMILESCOc1ccc(C2=C(c3ccc(F)cc3F)c3ccc(OCCCN4CCN(S(C)(=O)=O)CC4)cc3C2=O)cc1F
InChIInChI=1S/C30H29F3N2O5S/c1-39-27-9-4-19(16-26(27)33)28-29(23-7-5-20(31)17-25(23)32)22-8-6-21(18-24(22)30(28)36)40-15-3-10-34-11-13-35(14-12-34)41(2,37)38/h4-9,16-18H,3,10-15H2,1-2H3
InChIKeyDUBSQNZGZTVLBU-UHFFFAOYSA-N
XLogP4.61
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.63
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one (CID 70314319) is 3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one is COc1ccc(C2=C(c3ccc(F)cc3F)c3ccc(OCCCN4CCN(S(C)(=O)=O)CC4)cc3C2=O)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one?
The InChIKey is DUBSQNZGZTVLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5S/c1-39-27-9-4-19(16-26(27)33)28-29(23-7-5-20(31)17-25(23)32)22-8-6-21(18-24(22)30(28)36)40-15-3-10-34-11-13-35(14-12-34)41(2,37)38/h4-9,16-18H,3,10-15H2,1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one?
3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one has a molecular weight of 586.63 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]inden-1-one is sourced from PubChem (CID 70314319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).