4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline

C33H29N5O — CID 54054126

About 4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline

4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline (PubChem CID 54054126) has the molecular formula C33H29N5O and a molecular weight of 511.63 g/mol. Its IUPAC name is 4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline.

Molecular Properties

• Compound Name: 4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline
• PubChem CID: 54054126
• Molecular Formula: C33H29N5O
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.24
• IUPAC Name: 4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline
• SMILES: CNc1ccc(-c2[nH]c(-c3ccccc3C=Cc3nc4ccccc4o3)nc2-c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C33H29N5O/c1-34-25-17-12-23(13-18-25)31-32(24-14-19-26(20-15-24)38(2)3)37-33(36-31)27-9-5-4-8-22(27)16-21-30-35-28-10-6-7-11-29(28)39-30/h4-21,34H,1-3H3,(H,36,37)
• InChIKey: LVALZTLVYSHEFN-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 69.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline?

The IUPAC name of 4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline (CID 54054126) is 4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline.

What is the SMILES notation for 4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline?

The canonical SMILES for 4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline is CNc1ccc(-c2[nH]c(-c3ccccc3C=Cc3nc4ccccc4o3)nc2-c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline?

The InChIKey is LVALZTLVYSHEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O/c1-34-25-17-12-23(13-18-25)31-32(24-14-19-26(20-15-24)38(2)3)37-33(36-31)27-9-5-4-8-22(27)16-21-30-35-28-10-6-7-11-29(28)39-30/h4-21,34H,1-3H3,(H,36,37).

What are the key properties of 4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline?

4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline has a molecular weight of 511.63 g/mol, XLogP of 7.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline is sourced from PubChem (CID 54054126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).