2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene

C82H80Cl2F6N2O11S — CID 161498314

IUPAC2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene
SMILESCCOc1ccc(C)cc1OCc1ccccc1.COc1ccc(COc2ccc(C)cc2)cc1.Cc1cc(F)c(F)c(F)c1.Cc1cc(F)cc(F)c1F.Cc1ccc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1.Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.Cc1cccc(C(=O)C(C)(C)C)c1
InChIInChI=1S/C16H18O2.C15H16O2.C13H10Cl2O3S.C12H10N2O3.C12H16O.2C7H5F3/c1-3-17-15-10-9-13(2)11-16(15)18-12-14-7-5-4-6-8-14;1-12-3-7-15(8-4-12)17-11-13-5-9-14(16-2)10-6-13;1-9-2-4-12(5-3-9)18-19(16,17)13-7-10(14)6-11(15)8-13;1-9-2-5-11(6-3-9)17-12-7-4-10(8-13-12)14(15)16;1-9-6-5-7-10(8-9)11(13)12(2,3)4;1-4-2-5(8)3-6(9)7(4)10;1-4-2-5(8)7(10)6(9)3-4/h4-11H,3,12H2,1-2H3;3-10H,11H2,1-2H3;2-8H,1H3;2-8H,1H3;5-8H,1-4H3;2*2-3H,1H3
InChIKeyWGMVANGUJHFTBJ-UHFFFAOYSA-N
MW1486.51 g/mol
LogP22.76
Rot. Bonds16

About 2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene

2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene (PubChem CID 161498314) has the molecular formula C82H80Cl2F6N2O11S and a molecular weight of 1486.51 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene
PubChem CID161498314
Molecular FormulaC82H80Cl2F6N2O11S
Molecular Weight1486.51 g/mol
Exact Mass1484.48
IUPAC Name2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene
SMILESCCOc1ccc(C)cc1OCc1ccccc1.COc1ccc(COc2ccc(C)cc2)cc1.Cc1cc(F)c(F)c(F)c1.Cc1cc(F)cc(F)c1F.Cc1ccc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1.Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.Cc1cccc(C(=O)C(C)(C)C)c1
InChIInChI=1S/C16H18O2.C15H16O2.C13H10Cl2O3S.C12H10N2O3.C12H16O.2C7H5F3/c1-3-17-15-10-9-13(2)11-16(15)18-12-14-7-5-4-6-8-14;1-12-3-7-15(8-4-12)17-11-13-5-9-14(16-2)10-6-13;1-9-2-4-12(5-3-9)18-19(16,17)13-7-10(14)6-11(15)8-13;1-9-2-5-11(6-3-9)17-12-7-4-10(8-13-12)14(15)16;1-9-6-5-7-10(8-9)11(13)12(2,3)4;1-4-2-5(8)3-6(9)7(4)10;1-4-2-5(8)7(10)6(9)3-4/h4-11H,3,12H2,1-2H3;3-10H,11H2,1-2H3;2-8H,1H3;2-8H,1H3;5-8H,1-4H3;2*2-3H,1H3
InChIKeyWGMVANGUJHFTBJ-UHFFFAOYSA-N
XLogP22.76
TPSA162.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.51
LogP ≤ 522.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-methoxyphenyl)methoxy]phenoxy]-5-nitropyridine
CID 67576981
1-chloro-4-[(2-methylphenoxy)methyl]benzene;1-ethyl-4-[(2-methylphenoxy)methyl]benzene;1-methoxy-4-[(2-methylphenoxy)methyl]benzene;1-methoxy-4-[(3-methylphenoxy)methyl]benzene;2-methoxy-4-methyl-1-phenylmethoxybenzene;1-methyl-2-[(4-methylphenyl)methoxy]benzene;tetrakis(1-methyl-2-phenylmethoxybenzene)
CID 162210724
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214
2-chloro-1-[4-[(2-methoxyphenoxy)methyl]phenoxy]-4-nitrobenzene
CID 1313653
1-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-one
CID 159779846
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692
1-[3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-one
CID 159779847
[5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol
CID 11376403
ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate
CID 70984993
[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126315862
[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126319891
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene?
The IUPAC name of 2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene (CID 161498314) is 2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene.
What is the SMILES notation for 2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene?
The canonical SMILES for 2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene is CCOc1ccc(C)cc1OCc1ccccc1.COc1ccc(COc2ccc(C)cc2)cc1.Cc1cc(F)c(F)c(F)c1.Cc1cc(F)cc(F)c1F.Cc1ccc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1.Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.Cc1cccc(C(=O)C(C)(C)C)c1.
What is the InChIKey of 2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene?
The InChIKey is WGMVANGUJHFTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.C15H16O2.C13H10Cl2O3S.C12H10N2O3.C12H16O.2C7H5F3/c1-3-17-15-10-9-13(2)11-16(15)18-12-14-7-5-4-6-8-14;1-12-3-7-15(8-4-12)17-11-13-5-9-14(16-2)10-6-13;1-9-2-4-12(5-3-9)18-19(16,17)13-7-10(14)6-11(15)8-13;1-9-2-5-11(6-3-9)17-12-7-4-10(8-13-12)14(15)16;1-9-6-5-7-10(8-9)11(13)12(2,3)4;1-4-2-5(8)3-6(9)7(4)10;1-4-2-5(8)7(10)6(9)3-4/h4-11H,3,12H2,1-2H3;3-10H,11H2,1-2H3;2-8H,1H3;2-8H,1H3;5-8H,1-4H3;2*2-3H,1H3.
What are the key properties of 2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene?
2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene has a molecular weight of 1486.51 g/mol, XLogP of 22.76, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene is sourced from PubChem (CID 161498314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).