2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione — IUPAC name, SMILES, InChIKey & properties

Name: 2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 160822457) has the molecular formula C97H106F7NO17S4 and a molecular weight of 1819.16 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name	2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID	160822457
Molecular Formula	C97H106F7NO17S4
Molecular Weight	1819.16 g/mol
Exact Mass	1817.62
IUPAC Name	2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILES	CC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(F)c(OC(F)(F)F)c2)cc1.CC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.CC1CC(Oc2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)C)cc3)cc2)CC(C)O1.CC1CCCC(c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)C)cc3)cc2)C1C
InChI	InChI=1S/C27H22F3NO5S.C26H34O3S.C25H32O5S.C19H18F4O4S/c1-16(2)37(35,36)15-17-3-6-19(7-4-17)24(32)14-18-5-12-22-23(13-18)26(34)31(25(22)33)21-10-8-20(9-11-21)27(28,29)30;1-18(2)30(28,29)17-22-10-14-24(15-11-22)26(27)16-21-8-12-23(13-9-21)25-7-5-6-19(3)20(25)4;1-17(2)31(27,28)16-21-5-9-22(10-6-21)25(26)15-20-7-11-23(12-8-20)30-24-13-18(3)29-19(4)14-24;1-12(2)28(25,26)11-13-3-6-15(7-4-13)17(24)9-14-5-8-16(20)18(10-14)27-19(21,22)23/h3-13,16H,14-15H2,1-2H3;8-15,18-20,25H,5-7,16-17H2,1-4H3;5-12,17-19,24H,13-16H2,1-4H3;3-8,10,12H,9,11H2,1-2H3
InChIKey	SFSMLTLAFGSVML-UHFFFAOYSA-N
XLogP	20.47
TPSA	269.91 Å²
H-Bond Donors
H-Bond Acceptors	17
Rotatable Bonds	29
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.16
LogP ≤ 5	20.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze 2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 160822457) is 2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is CC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(F)c(OC(F)(F)F)c2)cc1.CC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.CC1CC(Oc2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)C)cc3)cc2)CC(C)O1.CC1CCCC(c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)C)cc3)cc2)C1C.

What is the InChIKey of 2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?

The InChIKey is SFSMLTLAFGSVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO5S.C26H34O3S.C25H32O5S.C19H18F4O4S/c1-16(2)37(35,36)15-17-3-6-19(7-4-17)24(32)14-18-5-12-22-23(13-18)26(34)31(25(22)33)21-10-8-20(9-11-21)27(28,29)30;1-18(2)30(28,29)17-22-10-14-24(15-11-22)26(27)16-21-8-12-23(13-9-21)25-7-5-6-19(3)20(25)4;1-17(2)31(27,28)16-21-5-9-22(10-6-21)25(26)15-20-7-11-23(12-8-20)30-24-13-18(3)29-19(4)14-24;1-12(2)28(25,26)11-13-3-6-15(7-4-13)17(24)9-14-5-8-16(20)18(10-14)27-19(21,22)23/h3-13,16H,14-15H2,1-2H3;8-15,18-20,25H,5-7,16-17H2,1-4H3;5-12,17-19,24H,13-16H2,1-4H3;3-8,10,12H,9,11H2,1-2H3.

What are the key properties of 2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?

Where does this data come from?

All data for 2-[4-(2,3-dimethylcyclohexyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-(2,6-dimethyloxan-4-yl)oxyphenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone;5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 160822457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).