1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid

C26H24Cl2N2O4S — CID 14062131

About 1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid

1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid (PubChem CID 14062131) has the molecular formula C26H24Cl2N2O4S and a molecular weight of 531.46 g/mol. Its IUPAC name is 1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid
• PubChem CID: 14062131
• Molecular Formula: C26H24Cl2N2O4S
• Molecular Weight: 531.46 g/mol
• Exact Mass: 530.08
• IUPAC Name: 1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid
• SMILES: C=C(Cn1ccnc1)c1ccccc1OCc1ccc(Cl)cc1Cl.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C19H16Cl2N2O.C7H8O3S/c1-14(11-23-9-8-22-13-23)17-4-2-3-5-19(17)24-12-15-6-7-16(20)10-18(15)21;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,13H,1,11-12H2;2-5H,1H3,(H,8,9,10)
• InChIKey: RQFONJKNMNDMCZ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid?

The IUPAC name of 1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid (CID 14062131) is 1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid.

What is the SMILES notation for 1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid?

The canonical SMILES for 1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid is C=C(Cn1ccnc1)c1ccccc1OCc1ccc(Cl)cc1Cl.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid?

The InChIKey is RQFONJKNMNDMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O.C7H8O3S/c1-14(11-23-9-8-22-13-23)17-4-2-3-5-19(17)24-12-15-6-7-16(20)10-18(15)21;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,13H,1,11-12H2;2-5H,1H3,(H,8,9,10).

What are the key properties of 1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid?

1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid has a molecular weight of 531.46 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enyl]imidazole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 14062131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).