3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one

C28H25ClF2N2O4S — CID 51001832

IUPAC3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one
SMILESCS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(=O)C(c2ccc(F)c(F)c2)=C3c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H25ClF2N2O4S/c1-38(35,36)33-12-10-32(11-13-33)14-15-37-21-7-8-22-23(17-21)28(34)27(19-4-9-24(30)25(31)16-19)26(22)18-2-5-20(29)6-3-18/h2-9,16-17H,10-15H2,1H3
InChIKeyYHKGOKWFIMBWPV-UHFFFAOYSA-N
MW559.03 g/mol
LogP4.73
Rot. Bonds7

About 3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one

3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one (PubChem CID 51001832) has the molecular formula C28H25ClF2N2O4S and a molecular weight of 559.03 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one
PubChem CID51001832
Molecular FormulaC28H25ClF2N2O4S
Molecular Weight559.03 g/mol
Exact Mass558.12
IUPAC Name3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one
SMILESCS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(=O)C(c2ccc(F)c(F)c2)=C3c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H25ClF2N2O4S/c1-38(35,36)33-12-10-32(11-13-33)14-15-37-21-7-8-22-23(17-21)28(34)27(19-4-9-24(30)25(31)16-19)26(22)18-2-5-20(29)6-3-18/h2-9,16-17H,10-15H2,1H3
InChIKeyYHKGOKWFIMBWPV-UHFFFAOYSA-N
XLogP4.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.03
LogP ≤ 54.73
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-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one (CID 51001832) is 3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one is CS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(=O)C(c2ccc(F)c(F)c2)=C3c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one?
The InChIKey is YHKGOKWFIMBWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N2O4S/c1-38(35,36)33-12-10-32(11-13-33)14-15-37-21-7-8-22-23(17-21)28(34)27(19-4-9-24(30)25(31)16-19)26(22)18-2-5-20(29)6-3-18/h2-9,16-17H,10-15H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one?
3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one has a molecular weight of 559.03 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]inden-1-one is sourced from PubChem (CID 51001832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).