1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine

C121H106F6N4O6 — CID 158118319

IUPAC1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine
SMILESCOc1ccc(C)cc1OC(F)(F)F.Cc1cc2ccccc2o1.Cc1ccc(/C=C/c2ccccc2)cc1.Cc1ccc(C#CC#Cc2ccccc2)cc1.Cc1ccc(C#CC#Cc2ccccc2N)cc1.Cc1ccc(C(=O)Nc2ccccc2)cc1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C=Cc2ccccc2)cc1.Cc1ccc2c(c1)OCO2.Cc1ccc2ccccc2n1
InChIInChI=1S/C17H13N.C17H12.2C15H14.C14H13NO.C10H9N.C9H9F3O2.C9H8O.C8H8O2.C7H6F3N/c1-14-10-12-15(13-11-14)6-2-3-7-16-8-4-5-9-17(16)18;1-15-11-13-17(14-12-15)10-6-5-9-16-7-3-2-4-8-16;2*1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;1-11-7-9-12(10-8-11)14(16)15-13-5-3-2-4-6-13;1-8-6-7-9-4-2-3-5-10(9)11-8;1-6-3-4-7(13-2)8(5-6)14-9(10,11)12;1-7-6-8-4-2-3-5-9(8)10-7;1-6-2-3-7-8(4-6)10-5-9-7;1-5-2-3-6(11-4-5)7(8,9)10/h4-5,8-13H,18H2,1H3;2-4,7-8,11-14H,1H3;2*2-12H,1H3;2-10H,1H3,(H,15,16);2-7H,1H3;3-5H,1-2H3;2-6H,1H3;2-4H,5H2,1H3;2-4H,1H3/b;;12-11+;;;;;;;
InChIKeyFRHJFHRXAVNKHM-BXMPRFQHSA-N
MW1826.19 g/mol
LogP30.28
Rot. Bonds8

About 1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine

1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine (PubChem CID 158118319) has the molecular formula C121H106F6N4O6 and a molecular weight of 1826.19 g/mol. Its IUPAC name is 1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine
PubChem CID158118319
Molecular FormulaC121H106F6N4O6
Molecular Weight1826.19 g/mol
Exact Mass1824.80
IUPAC Name1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine
SMILESCOc1ccc(C)cc1OC(F)(F)F.Cc1cc2ccccc2o1.Cc1ccc(/C=C/c2ccccc2)cc1.Cc1ccc(C#CC#Cc2ccccc2)cc1.Cc1ccc(C#CC#Cc2ccccc2N)cc1.Cc1ccc(C(=O)Nc2ccccc2)cc1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C=Cc2ccccc2)cc1.Cc1ccc2c(c1)OCO2.Cc1ccc2ccccc2n1
InChIInChI=1S/C17H13N.C17H12.2C15H14.C14H13NO.C10H9N.C9H9F3O2.C9H8O.C8H8O2.C7H6F3N/c1-14-10-12-15(13-11-14)6-2-3-7-16-8-4-5-9-17(16)18;1-15-11-13-17(14-12-15)10-6-5-9-16-7-3-2-4-8-16;2*1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;1-11-7-9-12(10-8-11)14(16)15-13-5-3-2-4-6-13;1-8-6-7-9-4-2-3-5-10(9)11-8;1-6-3-4-7(13-2)8(5-6)14-9(10,11)12;1-7-6-8-4-2-3-5-9(8)10-7;1-6-2-3-7-8(4-6)10-5-9-7;1-5-2-3-6(11-4-5)7(8,9)10/h4-5,8-13H,18H2,1H3;2-4,7-8,11-14H,1H3;2*2-12H,1H3;2-10H,1H3,(H,15,16);2-7H,1H3;3-5H,1-2H3;2-6H,1H3;2-4H,5H2,1H3;2-4H,1H3/b;;12-11+;;;;;;;
InChIKeyFRHJFHRXAVNKHM-BXMPRFQHSA-N
XLogP30.28
TPSA130.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms137
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001826.19
LogP ≤ 530.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine?
The IUPAC name of 1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine (CID 158118319) is 1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine?
The canonical SMILES for 1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine is COc1ccc(C)cc1OC(F)(F)F.Cc1cc2ccccc2o1.Cc1ccc(/C=C/c2ccccc2)cc1.Cc1ccc(C#CC#Cc2ccccc2)cc1.Cc1ccc(C#CC#Cc2ccccc2N)cc1.Cc1ccc(C(=O)Nc2ccccc2)cc1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C=Cc2ccccc2)cc1.Cc1ccc2c(c1)OCO2.Cc1ccc2ccccc2n1.
What is the InChIKey of 1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine?
The InChIKey is FRHJFHRXAVNKHM-BXMPRFQHSA-N. The full InChI is InChI=1S/C17H13N.C17H12.2C15H14.C14H13NO.C10H9N.C9H9F3O2.C9H8O.C8H8O2.C7H6F3N/c1-14-10-12-15(13-11-14)6-2-3-7-16-8-4-5-9-17(16)18;1-15-11-13-17(14-12-15)10-6-5-9-16-7-3-2-4-8-16;2*1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;1-11-7-9-12(10-8-11)14(16)15-13-5-3-2-4-6-13;1-8-6-7-9-4-2-3-5-10(9)11-8;1-6-3-4-7(13-2)8(5-6)14-9(10,11)12;1-7-6-8-4-2-3-5-9(8)10-7;1-6-2-3-7-8(4-6)10-5-9-7;1-5-2-3-6(11-4-5)7(8,9)10/h4-5,8-13H,18H2,1H3;2-4,7-8,11-14H,1H3;2*2-12H,1H3;2-10H,1H3,(H,15,16);2-7H,1H3;3-5H,1-2H3;2-6H,1H3;2-4H,5H2,1H3;2-4H,1H3/b;;12-11+;;;;;;;.
What are the key properties of 1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine?
1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine has a molecular weight of 1826.19 g/mol, XLogP of 30.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methyl-2-(trifluoromethoxy)benzene;5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;4-methyl-N-phenylbenzamide;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 158118319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).