2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole

C45H32N2O — CID 174334092

About 2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole

2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole (PubChem CID 174334092) has the molecular formula C45H32N2O and a molecular weight of 616.76 g/mol. Its IUPAC name is 2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole
• PubChem CID: 174334092
• Molecular Formula: C45H32N2O
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.25
• IUPAC Name: 2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole
• SMILES: CC1Nc2cccc(-c3ccc(-c4c(-c5cccc(-c6cc(-c7ccccc7)c7ccccc7n6)c5)ccc5ccccc45)cc3)c2O1
• InChI: InChI=1S/C45H32N2O/c1-29-46-42-20-10-18-38(45(42)48-29)32-21-23-33(24-22-32)44-36-16-6-5-13-31(36)25-26-37(44)34-14-9-15-35(27-34)43-28-40(30-11-3-2-4-12-30)39-17-7-8-19-41(39)47-43/h2-29,46H,1H3
• InChIKey: CZBBMAGIJDFGOX-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole?

The IUPAC name of 2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole (CID 174334092) is 2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole.

What is the SMILES notation for 2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole?

The canonical SMILES for 2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole is CC1Nc2cccc(-c3ccc(-c4c(-c5cccc(-c6cc(-c7ccccc7)c7ccccc7n6)c5)ccc5ccccc45)cc3)c2O1.

What is the InChIKey of 2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole?

The InChIKey is CZBBMAGIJDFGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2O/c1-29-46-42-20-10-18-38(45(42)48-29)32-21-23-33(24-22-32)44-36-16-6-5-13-31(36)25-26-37(44)34-14-9-15-35(27-34)43-28-40(30-11-3-2-4-12-30)39-17-7-8-19-41(39)47-43/h2-29,46H,1H3.

What are the key properties of 2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole?

2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole has a molecular weight of 616.76 g/mol, XLogP of 11.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 174334092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).