N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide

C35H33N3O2 — CID 25154052

About N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide

N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (PubChem CID 25154052) has the molecular formula C35H33N3O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
• PubChem CID: 25154052
• Molecular Formula: C35H33N3O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.26
• IUPAC Name: N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
• SMILES: CCCCc1ccc(-c2ccc(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)cc2)cc1
• InChI: InChI=1S/C35H33N3O2/c1-4-5-6-24-7-11-27(12-8-24)28-13-9-25(10-14-28)22-37-34(39)29-15-17-30(18-16-29)35-38-32-20-26(21-36)19-31(23(2)3)33(32)40-35/h7-20,23H,4-6,22H2,1-3H3,(H,37,39)
• InChIKey: BRKBYBKUFLDESQ-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?

The IUPAC name of N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (CID 25154052) is N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.

What is the SMILES notation for N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?

The canonical SMILES for N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is CCCCc1ccc(-c2ccc(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)cc2)cc1.

What is the InChIKey of N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?

The InChIKey is BRKBYBKUFLDESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O2/c1-4-5-6-24-7-11-27(12-8-24)28-13-9-25(10-14-28)22-37-34(39)29-15-17-30(18-16-29)35-38-32-20-26(21-36)19-31(23(2)3)33(32)40-35/h7-20,23H,4-6,22H2,1-3H3,(H,37,39).

What are the key properties of N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?

N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide has a molecular weight of 527.67 g/mol, XLogP of 8.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-butylphenyl)phenyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is sourced from PubChem (CID 25154052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).