1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene

C125H116F3N7O4 — CID 159284305

IUPAC1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene
SMILESCc1ccc(-c2ccc(N)cc2)cc1.Cc1ccc(-c2ccccc2)cn1.Cc1ccc(-n2cccn2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccccc2)cc1.Cc1ccc(C#Cc2cnccn2)cc1.Cc1ccc(C(=O)c2ccccc2)cc1.Cc1ccc(N2CCOCC2)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H14.C15H12.C14H12O.C13H10N2.C13H13N.C13H12O.C12H11N.C11H15NO.C10H10N2.C8H7F3O/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-11-2-4-12(5-3-11)6-7-13-10-14-8-9-15-13;1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-10-7-8-12(9-13-10)11-5-3-2-4-6-11;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-9-3-5-10(6-4-9)12-8-2-7-11-12;1-6-2-4-7(5-3-6)12-8(9,10)11/h3-10H,1-2H3;2*2-10H,1H3;2-5,8-10H,1H3;2-9H,14H2,1H3;2-10H,1H3;2-9H,1H3;2-5H,6-9H2,1H3;2-8H,1H3;2-5H,1H3
InChIKeyKZHUTAVOUORABS-UHFFFAOYSA-N
MW1837.34 g/mol
LogP29.50
Rot. Bonds9

About 1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene

1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene (PubChem CID 159284305) has the molecular formula C125H116F3N7O4 and a molecular weight of 1837.34 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene
PubChem CID159284305
Molecular FormulaC125H116F3N7O4
Molecular Weight1837.34 g/mol
Exact Mass1835.90
IUPAC Name1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene
SMILESCc1ccc(-c2ccc(N)cc2)cc1.Cc1ccc(-c2ccccc2)cn1.Cc1ccc(-n2cccn2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccccc2)cc1.Cc1ccc(C#Cc2cnccn2)cc1.Cc1ccc(C(=O)c2ccccc2)cc1.Cc1ccc(N2CCOCC2)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H14.C15H12.C14H12O.C13H10N2.C13H13N.C13H12O.C12H11N.C11H15NO.C10H10N2.C8H7F3O/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-11-2-4-12(5-3-11)6-7-13-10-14-8-9-15-13;1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-10-7-8-12(9-13-10)11-5-3-2-4-6-11;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-9-3-5-10(6-4-9)12-8-2-7-11-12;1-6-2-4-7(5-3-6)12-8(9,10)11/h3-10H,1-2H3;2*2-10H,1H3;2-5,8-10H,1H3;2-9H,14H2,1H3;2-10H,1H3;2-9H,1H3;2-5H,6-9H2,1H3;2-8H,1H3;2-5H,1H3
InChIKeyKZHUTAVOUORABS-UHFFFAOYSA-N
XLogP29.50
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001837.34
LogP ≤ 529.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[4-[5-[4-(2-Ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 58563201
N-(1-methyl-3-pyrazin-2-ylpyrazol-4-yl)-6-[5-(2,2,2-trifluoroethoxy)pyridin-3-yl]pyridine-2-carboxamide
CID 134450279
N-[1-[3-fluoro-4-[4-[2-[(6-methylpyridine-3-carbonyl)amino]ethoxy]phenyl]phenyl]pyrazol-4-yl]-4-[4-(2-fluorophenyl)phenyl]piperazine-1-carboxamide
CID 138722104
1-[4-(Difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 147763179
2-[1-[4-Amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 155012576
2-[1-[4-amino-3-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]pyrazolo[3,4-c]pyridin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 155012577
2-(4-Ethylphenyl)-5-methylthiophene;methane;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;2-methyl-5-phenylthiophene;1-methyl-4-(trifluoromethoxy)benzene
CID 157534284
Methane;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene
CID 158271057
2-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]ethanone;4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 158595350
1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;1-methyl-4-(2-phenylethenyl)benzene;1-methyl-4-[(E)-2-phenylethenyl]benzene;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-methyl-4-(trifluoromethoxy)benzene
CID 159262733
1-[4-(Difluoromethoxy)phenyl]-2-[3-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]-1,7-naphthyridin-6-yl]ethanone
CID 160700547
1-[3-[2-[6-(Aminomethyl)-3-pyridinyl]ethynyl]-4-methylphenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]phenyl]ethanone
CID 161919905

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene (CID 159284305) is 1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene is Cc1ccc(-c2ccc(N)cc2)cc1.Cc1ccc(-c2ccccc2)cn1.Cc1ccc(-n2cccn2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccccc2)cc1.Cc1ccc(C#Cc2cnccn2)cc1.Cc1ccc(C(=O)c2ccccc2)cc1.Cc1ccc(N2CCOCC2)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene?
The InChIKey is KZHUTAVOUORABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.C15H12.C14H12O.C13H10N2.C13H13N.C13H12O.C12H11N.C11H15NO.C10H10N2.C8H7F3O/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-13-7-9-15(10-8-13)12-11-14-5-3-2-4-6-14;1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-11-2-4-12(5-3-11)6-7-13-10-14-8-9-15-13;1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-10-7-8-12(9-13-10)11-5-3-2-4-6-11;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-9-3-5-10(6-4-9)12-8-2-7-11-12;1-6-2-4-7(5-3-6)12-8(9,10)11/h3-10H,1-2H3;2*2-10H,1H3;2-5,8-10H,1H3;2-9H,14H2,1H3;2-10H,1H3;2-9H,1H3;2-5H,6-9H2,1H3;2-8H,1H3;2-5H,1H3.
What are the key properties of 1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene?
1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene has a molecular weight of 1837.34 g/mol, XLogP of 29.50, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-phenoxybenzene;4-(4-methylphenyl)aniline;1-methyl-4-(2-phenylethynyl)benzene;2-[2-(4-methylphenyl)ethynyl]pyrazine;4-(4-methylphenyl)morpholine;(4-methylphenyl)-phenylmethanone;1-(4-methylphenyl)pyrazole;2-methyl-5-phenylpyridine;1-methyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 159284305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).