7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine

C161H217F3N3O18S8-7 — CID 161337677

IUPAC7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine
SMILESCC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].Cc1ccc(CCc2ccc(C(F)(F)F)cc2C)cc1.Cc1ccc(CCc2ccc(C)c3c2CCCC3)cc1.Cc1ccc(CCc2ccc(N3C[C@H](C)O[C@H](C)C3C)cc2)cc1.Cc1ccc(CCc2ccc3c(c2C)CCC3)cc1.Cc1ccc(CCc2ccc3c(c2C)OCCO3)cc1.Cc1ccc(CCc2ccc3ncsc3c2C)cc1.Cc1ccc(CCc2cccc(C(=O)NC(C)C)c2C)cc1
InChIInChI=1S/C22H29NO.C20H25NO.C20H24.C19H22.C18H20O2.C17H17F3.C17H17NS.7C4H10O2S/c1-16-5-7-20(8-6-16)9-10-21-11-13-22(14-12-21)23-15-17(2)24-19(4)18(23)3;1-14(2)21-20(22)19-7-5-6-18(16(19)4)13-12-17-10-8-15(3)9-11-17;1-15-7-10-17(11-8-15)12-14-18-13-9-16(2)19-5-3-4-6-20(18)19;1-14-6-8-16(9-7-14)10-11-17-12-13-18-4-3-5-19(18)15(17)2;1-13-3-5-15(6-4-13)7-8-16-9-10-17-18(14(16)2)20-12-11-19-17;1-12-3-5-14(6-4-12)7-8-15-9-10-16(11-13(15)2)17(18,19)20;1-12-3-5-14(6-4-12)7-8-15-9-10-16-17(13(15)2)19-11-18-16;7*1-4(2,3)7(5)6/h5-8,11-14,17-19H,9-10,15H2,1-4H3;5-11,14H,12-13H2,1-4H3,(H,21,22);7-11,13H,3-6,12,14H2,1-2H3;6-9,12-13H,3-5,10-11H2,1-2H3;3-6,9-10H,7-8,11-12H2,1-2H3;3-6,9-11H,7-8H2,1-2H3;3-6,9-11H,7-8H2,1-2H3;7*1-3H3,(H,5,6)/p-7/t17-,18?,19+;;;;;;;;;;;;;/m0............./s1
InChIKeyOLVZQJZGNZKMTE-GPUBXFAVSA-G
MW2796.04 g/mol
LogP36.87
Rot. Bonds24

About 7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine

7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine (PubChem CID 161337677) has the molecular formula C161H217F3N3O18S8-7 and a molecular weight of 2796.04 g/mol. Its IUPAC name is 7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine.

Molecular Properties

Compound Name7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine
PubChem CID161337677
Molecular FormulaC161H217F3N3O18S8-7
Molecular Weight2796.04 g/mol
Exact Mass2793.39
IUPAC Name7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine
SMILESCC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].Cc1ccc(CCc2ccc(C(F)(F)F)cc2C)cc1.Cc1ccc(CCc2ccc(C)c3c2CCCC3)cc1.Cc1ccc(CCc2ccc(N3C[C@H](C)O[C@H](C)C3C)cc2)cc1.Cc1ccc(CCc2ccc3c(c2C)CCC3)cc1.Cc1ccc(CCc2ccc3c(c2C)OCCO3)cc1.Cc1ccc(CCc2ccc3ncsc3c2C)cc1.Cc1ccc(CCc2cccc(C(=O)NC(C)C)c2C)cc1
InChIInChI=1S/C22H29NO.C20H25NO.C20H24.C19H22.C18H20O2.C17H17F3.C17H17NS.7C4H10O2S/c1-16-5-7-20(8-6-16)9-10-21-11-13-22(14-12-21)23-15-17(2)24-19(4)18(23)3;1-14(2)21-20(22)19-7-5-6-18(16(19)4)13-12-17-10-8-15(3)9-11-17;1-15-7-10-17(11-8-15)12-14-18-13-9-16(2)19-5-3-4-6-20(18)19;1-14-6-8-16(9-7-14)10-11-17-12-13-18-4-3-5-19(18)15(17)2;1-13-3-5-15(6-4-13)7-8-16-9-10-17-18(14(16)2)20-12-11-19-17;1-12-3-5-14(6-4-12)7-8-15-9-10-16(11-13(15)2)17(18,19)20;1-12-3-5-14(6-4-12)7-8-15-9-10-16-17(13(15)2)19-11-18-16;7*1-4(2,3)7(5)6/h5-8,11-14,17-19H,9-10,15H2,1-4H3;5-11,14H,12-13H2,1-4H3,(H,21,22);7-11,13H,3-6,12,14H2,1-2H3;6-9,12-13H,3-5,10-11H2,1-2H3;3-6,9-10H,7-8,11-12H2,1-2H3;3-6,9-11H,7-8H2,1-2H3;3-6,9-11H,7-8H2,1-2H3;7*1-3H3,(H,5,6)/p-7/t17-,18?,19+;;;;;;;;;;;;;/m0............./s1
InChIKeyOLVZQJZGNZKMTE-GPUBXFAVSA-G
XLogP36.87
TPSA353.83 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002796.04
LogP ≤ 536.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine?
The IUPAC name of 7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine (CID 161337677) is 7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine.
What is the SMILES notation for 7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine?
The canonical SMILES for 7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine is CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].Cc1ccc(CCc2ccc(C(F)(F)F)cc2C)cc1.Cc1ccc(CCc2ccc(C)c3c2CCCC3)cc1.Cc1ccc(CCc2ccc(N3C[C@H](C)O[C@H](C)C3C)cc2)cc1.Cc1ccc(CCc2ccc3c(c2C)CCC3)cc1.Cc1ccc(CCc2ccc3c(c2C)OCCO3)cc1.Cc1ccc(CCc2ccc3ncsc3c2C)cc1.Cc1ccc(CCc2cccc(C(=O)NC(C)C)c2C)cc1.
What is the InChIKey of 7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine?
The InChIKey is OLVZQJZGNZKMTE-GPUBXFAVSA-G. The full InChI is InChI=1S/C22H29NO.C20H25NO.C20H24.C19H22.C18H20O2.C17H17F3.C17H17NS.7C4H10O2S/c1-16-5-7-20(8-6-16)9-10-21-11-13-22(14-12-21)23-15-17(2)24-19(4)18(23)3;1-14(2)21-20(22)19-7-5-6-18(16(19)4)13-12-17-10-8-15(3)9-11-17;1-15-7-10-17(11-8-15)12-14-18-13-9-16(2)19-5-3-4-6-20(18)19;1-14-6-8-16(9-7-14)10-11-17-12-13-18-4-3-5-19(18)15(17)2;1-13-3-5-15(6-4-13)7-8-16-9-10-17-18(14(16)2)20-12-11-19-17;1-12-3-5-14(6-4-12)7-8-15-9-10-16(11-13(15)2)17(18,19)20;1-12-3-5-14(6-4-12)7-8-15-9-10-16-17(13(15)2)19-11-18-16;7*1-4(2,3)7(5)6/h5-8,11-14,17-19H,9-10,15H2,1-4H3;5-11,14H,12-13H2,1-4H3,(H,21,22);7-11,13H,3-6,12,14H2,1-2H3;6-9,12-13H,3-5,10-11H2,1-2H3;3-6,9-10H,7-8,11-12H2,1-2H3;3-6,9-11H,7-8H2,1-2H3;3-6,9-11H,7-8H2,1-2H3;7*1-3H3,(H,5,6)/p-7/t17-,18?,19+;;;;;;;;;;;;;/m0............./s1.
What are the key properties of 7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine?
7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine has a molecular weight of 2796.04 g/mol, XLogP of 36.87, 24 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;5-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;4-methyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene;2-methyl-3-[2-(4-methylphenyl)ethyl]-N-propan-2-ylbenzamide;5-methyl-8-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene;2-methyl-1-[2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)benzene;heptakis(2-methylpropane-2-sulfinate);(2R,6S)-2,3,6-trimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]morpholine is sourced from PubChem (CID 161337677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).