carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene

C199H230F9NO13S3 — CID 158252535

IUPACcarbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene
SMILESCC.CC.CC.CC.COC.CSC.Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(C)c(C)c2)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccc(Oc2ccc(C)cc2C(F)(F)F)c(C)c1.Cc1ccc(Oc2ccc(C)cc2C(F)(F)F)cc1.Cc1ccc(Oc2ccc(Oc3ccc(C)cc3C(F)(F)F)cc2)c(C)c1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1cccc(C)c1.Cc1cccc(S(=O)(=O)c2cccc(C)c2)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1cncc(C)c1.O=C=O
InChIInChI=1S/C22H19F3O2.C16H15F3O.C16H18.C15H13F3O.C15H16.2C14H14O2S.C14H14.C9H10O2.2C8H10.C7H9N.4C7H8.C2H6O.C2H6S.4C2H6.CO2/c1-14-4-10-20(16(3)12-14)26-17-6-8-18(9-7-17)27-21-11-5-15(2)13-19(21)22(23,24)25;1-10-4-6-14(12(3)8-10)20-15-7-5-11(2)9-13(15)16(17,18)19;1-12-4-7-15(8-5-12)11-16-9-6-13(2)14(3)10-16;1-10-3-6-12(7-4-10)19-14-8-5-11(2)9-13(14)15(16,17)18;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14;1-11-5-3-7-13(9-11)17(15,16)14-8-4-6-12(2)10-14;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-6-3-7(2)5-8(4-6)9(10)11;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6-3-7(2)5-8-4-6;4*1-7-5-3-2-4-6-7;2*1-3-2;4*1-2;2-1-3/h4-13H,1-3H3;4-9H,1-3H3;4-10H,11H2,1-3H3;3-9H,1-2H3;3-10H,11H2,1-2H3;2*3-10H,1-2H3;3-10H,1-2H3;3-5H,1-2H3,(H,10,11);2*3-6H,1-2H3;3-5H,1-2H3;4*2-6H,1H3;2*1-2H3;4*1-2H3;
InChIKeyGGWWMQSAAVHABL-UHFFFAOYSA-N
MW3111.21 g/mol
LogP57.14
Rot. Bonds18

About carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene

carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene (PubChem CID 158252535) has the molecular formula C199H230F9NO13S3 and a molecular weight of 3111.21 g/mol. Its IUPAC name is carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Namecarbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene
PubChem CID158252535
Molecular FormulaC199H230F9NO13S3
Molecular Weight3111.21 g/mol
Exact Mass3108.64
IUPAC Namecarbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene
SMILESCC.CC.CC.CC.COC.CSC.Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(C)c(C)c2)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccc(Oc2ccc(C)cc2C(F)(F)F)c(C)c1.Cc1ccc(Oc2ccc(C)cc2C(F)(F)F)cc1.Cc1ccc(Oc2ccc(Oc3ccc(C)cc3C(F)(F)F)cc2)c(C)c1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1cccc(C)c1.Cc1cccc(S(=O)(=O)c2cccc(C)c2)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1cncc(C)c1.O=C=O
InChIInChI=1S/C22H19F3O2.C16H15F3O.C16H18.C15H13F3O.C15H16.2C14H14O2S.C14H14.C9H10O2.2C8H10.C7H9N.4C7H8.C2H6O.C2H6S.4C2H6.CO2/c1-14-4-10-20(16(3)12-14)26-17-6-8-18(9-7-17)27-21-11-5-15(2)13-19(21)22(23,24)25;1-10-4-6-14(12(3)8-10)20-15-7-5-11(2)9-13(15)16(17,18)19;1-12-4-7-15(8-5-12)11-16-9-6-13(2)14(3)10-16;1-10-3-6-12(7-4-10)19-14-8-5-11(2)9-13(14)15(16,17)18;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14;1-11-5-3-7-13(9-11)17(15,16)14-8-4-6-12(2)10-14;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-6-3-7(2)5-8(4-6)9(10)11;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6-3-7(2)5-8-4-6;4*1-7-5-3-2-4-6-7;2*1-3-2;4*1-2;2-1-3/h4-13H,1-3H3;4-9H,1-3H3;4-10H,11H2,1-3H3;3-9H,1-2H3;3-10H,11H2,1-2H3;2*3-10H,1-2H3;3-10H,1-2H3;3-5H,1-2H3,(H,10,11);2*3-6H,1-2H3;3-5H,1-2H3;4*2-6H,1H3;2*1-2H3;4*1-2H3;
InChIKeyGGWWMQSAAVHABL-UHFFFAOYSA-N
XLogP57.14
TPSA198.76 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003111.21
LogP ≤ 557.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene?
The IUPAC name of carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene (CID 158252535) is carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene.
What is the SMILES notation for carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene?
The canonical SMILES for carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene is CC.CC.CC.CC.COC.CSC.Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)cc1.Cc1ccc(Cc2ccc(C)c(C)c2)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccc(Oc2ccc(C)cc2C(F)(F)F)c(C)c1.Cc1ccc(Oc2ccc(C)cc2C(F)(F)F)cc1.Cc1ccc(Oc2ccc(Oc3ccc(C)cc3C(F)(F)F)cc2)c(C)c1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1cccc(C)c1.Cc1cccc(S(=O)(=O)c2cccc(C)c2)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1cncc(C)c1.O=C=O.
What is the InChIKey of carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene?
The InChIKey is GGWWMQSAAVHABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2.C16H15F3O.C16H18.C15H13F3O.C15H16.2C14H14O2S.C14H14.C9H10O2.2C8H10.C7H9N.4C7H8.C2H6O.C2H6S.4C2H6.CO2/c1-14-4-10-20(16(3)12-14)26-17-6-8-18(9-7-17)27-21-11-5-15(2)13-19(21)22(23,24)25;1-10-4-6-14(12(3)8-10)20-15-7-5-11(2)9-13(15)16(17,18)19;1-12-4-7-15(8-5-12)11-16-9-6-13(2)14(3)10-16;1-10-3-6-12(7-4-10)19-14-8-5-11(2)9-13(14)15(16,17)18;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14;1-11-5-3-7-13(9-11)17(15,16)14-8-4-6-12(2)10-14;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-6-3-7(2)5-8(4-6)9(10)11;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6-3-7(2)5-8-4-6;4*1-7-5-3-2-4-6-7;2*1-3-2;4*1-2;2-1-3/h4-13H,1-3H3;4-9H,1-3H3;4-10H,11H2,1-3H3;3-9H,1-2H3;3-10H,11H2,1-2H3;2*3-10H,1-2H3;3-10H,1-2H3;3-5H,1-2H3,(H,10,11);2*3-6H,1-2H3;3-5H,1-2H3;4*2-6H,1H3;2*1-2H3;4*1-2H3;.
What are the key properties of carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene?
carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene has a molecular weight of 3111.21 g/mol, XLogP of 57.14, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3,5-dimethylbenzoic acid;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]benzene;2,4-dimethyl-1-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenoxy]benzene;3,5-dimethylpyridine;ethane;methoxymethane;4-methyl-1-(4-methylphenoxy)-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;methylsulfanylmethane;toluene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 158252535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).