4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline

C42H36N2O — CID 143952795

About 4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline

4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline (PubChem CID 143952795) has the molecular formula C42H36N2O and a molecular weight of 584.76 g/mol. Its IUPAC name is 4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline.

Molecular Properties

• Compound Name: 4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline
• PubChem CID: 143952795
• Molecular Formula: C42H36N2O
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.28
• IUPAC Name: 4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline
• SMILES: CCC(C)c1ccc2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(N(C)c5ccccc5)cc4)cc3)nc2c1
• InChI: InChI=1S/C42H36N2O/c1-4-29(2)33-24-27-41-40(28-33)43-42(45-41)32-20-18-30(19-21-32)36-14-8-10-16-38(36)39-17-11-9-15-37(39)31-22-25-35(26-23-31)44(3)34-12-6-5-7-13-34/h5-29H,4H2,1-3H3
• InChIKey: VDFVQCKGQFGMHM-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 29.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline?

The IUPAC name of 4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline (CID 143952795) is 4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline.

What is the SMILES notation for 4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline?

The canonical SMILES for 4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline is CCC(C)c1ccc2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc(N(C)c5ccccc5)cc4)cc3)nc2c1.

What is the InChIKey of 4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline?

The InChIKey is VDFVQCKGQFGMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O/c1-4-29(2)33-24-27-41-40(28-33)43-42(45-41)32-20-18-30(19-21-32)36-14-8-10-16-38(36)39-17-11-9-15-37(39)31-22-25-35(26-23-31)44(3)34-12-6-5-7-13-34/h5-29H,4H2,1-3H3.

What are the key properties of 4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline?

4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline has a molecular weight of 584.76 g/mol, XLogP of 11.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline is sourced from PubChem (CID 143952795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).