3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one

C30H28F3NO5S — CID 51002191

IUPAC3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one
SMILESCOc1ccc(C2=C(c3cc(F)cc(F)c3)c3ccc(OCCC4CCN(S(C)(=O)=O)CC4)cc3C2=O)cc1F
InChIInChI=1S/C30H28F3NO5S/c1-38-27-6-3-19(15-26(27)33)29-28(20-13-21(31)16-22(32)14-20)24-5-4-23(17-25(24)30(29)35)39-12-9-18-7-10-34(11-8-18)40(2,36)37/h3-6,13-18H,7-12H2,1-2H3
InChIKeyJFVANNGWZVXZBD-UHFFFAOYSA-N
MW571.62 g/mol
LogP5.71
Rot. Bonds8

About 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one

3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one (PubChem CID 51002191) has the molecular formula C30H28F3NO5S and a molecular weight of 571.62 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one
PubChem CID51002191
Molecular FormulaC30H28F3NO5S
Molecular Weight571.62 g/mol
Exact Mass571.16
IUPAC Name3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one
SMILESCOc1ccc(C2=C(c3cc(F)cc(F)c3)c3ccc(OCCC4CCN(S(C)(=O)=O)CC4)cc3C2=O)cc1F
InChIInChI=1S/C30H28F3NO5S/c1-38-27-6-3-19(15-26(27)33)29-28(20-13-21(31)16-22(32)14-20)24-5-4-23(17-25(24)30(29)35)39-12-9-18-7-10-34(11-8-18)40(2,36)37/h3-6,13-18H,7-12H2,1-2H3
InChIKeyJFVANNGWZVXZBD-UHFFFAOYSA-N
XLogP5.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one (CID 51002191) is 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one is COc1ccc(C2=C(c3cc(F)cc(F)c3)c3ccc(OCCC4CCN(S(C)(=O)=O)CC4)cc3C2=O)cc1F.
What is the InChIKey of 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one?
The InChIKey is JFVANNGWZVXZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3NO5S/c1-38-27-6-3-19(15-26(27)33)29-28(20-13-21(31)16-22(32)14-20)24-5-4-23(17-25(24)30(29)35)39-12-9-18-7-10-34(11-8-18)40(2,36)37/h3-6,13-18H,7-12H2,1-2H3.
What are the key properties of 3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one?
3-(3,5-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-6-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one has a molecular weight of 571.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 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-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]inden-1-one is sourced from PubChem (CID 51002191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).