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

C120H110F3N3O4 — CID 159262733

About 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

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 (PubChem CID 159262733) has the molecular formula C120H110F3N3O4 and a molecular weight of 1715.21 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159262733
• Molecular Formula: C120H110F3N3O4
• Molecular Weight: 1715.21 g/mol
• Exact Mass: 1713.84
• IUPAC Name: 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
• SMILES: Cc1ccc(/C=C/c2ccccc2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccccc2)cc1.Cc1ccc(C#Cc2cnccn2)cc1.Cc1ccc(C(=O)c2ccccc2)cc1.Cc1ccc(C=Cc2ccccc2)cc1.Cc1ccc(N2CCOCC2)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C16H14.2C15H14.C15H12.C14H12O.C13H10N2.C13H12O.C11H15NO.C8H7F3O/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;3*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;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-6-2-4-7(5-3-6)12-8(9,10)11/h3-10H,1-2H3;2*2-12H,1H3;2*2-10H,1H3;2-5,8-10H,1H3;2-10H,1H3;2-5H,6-9H2,1H3;2-5H,1H3/b;12-11+
• InChIKey: KWSFCNAKXRYDTP-GJUVYYQLSA-N
• XLogP: 29.35
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1715.21
LogP ≤ 5	29.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(/C=C/c2ccccc2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccccc2)cc1.Cc1ccc(C#Cc2cnccn2)cc1.Cc1ccc(C(=O)c2ccccc2)cc1.Cc1ccc(C=Cc2ccccc2)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;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?

The InChIKey is KWSFCNAKXRYDTP-GJUVYYQLSA-N. The full InChI is InChI=1S/C16H14.2C15H14.C15H12.C14H12O.C13H10N2.C13H12O.C11H15NO.C8H7F3O/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;3*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;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-6-2-4-7(5-3-6)12-8(9,10)11/h3-10H,1-2H3;2*2-12H,1H3;2*2-10H,1H3;2-5,8-10H,1H3;2-10H,1H3;2-5H,6-9H2,1H3;2-5H,1H3/b;12-11+;;;;;;;.

What are the key properties of 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?

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 has a molecular weight of 1715.21 g/mol, XLogP of 29.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159262733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).