2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole

C37H23N3O — CID 58480064

IUPAC2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cccc5ccccc45)c3)c3nccnc23)cc1
InChIInChI=1S/C37H23N3O/c1-2-9-25(10-3-1)31-17-18-32(36-35(31)38-19-20-39-36)27-21-26(30-14-8-12-24-11-4-5-13-29(24)30)22-28(23-27)37-40-33-15-6-7-16-34(33)41-37/h1-23H
InChIKeyNIEXKMCMUGHHJQ-UHFFFAOYSA-N
MW525.61 g/mol
LogP9.59
Rot. Bonds4

About 2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole

2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole (PubChem CID 58480064) has the molecular formula C37H23N3O and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole
PubChem CID58480064
Molecular FormulaC37H23N3O
Molecular Weight525.61 g/mol
Exact Mass525.18
IUPAC Name2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cccc5ccccc45)c3)c3nccnc23)cc1
InChIInChI=1S/C37H23N3O/c1-2-9-25(10-3-1)31-17-18-32(36-35(31)38-19-20-39-36)27-21-26(30-14-8-12-24-11-4-5-13-29(24)30)22-28(23-27)37-40-33-15-6-7-16-34(33)41-37/h1-23H
InChIKeyNIEXKMCMUGHHJQ-UHFFFAOYSA-N
XLogP9.59
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole (CID 58480064) is 2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2ccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cccc5ccccc45)c3)c3nccnc23)cc1.
What is the InChIKey of 2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole?
The InChIKey is NIEXKMCMUGHHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3O/c1-2-9-25(10-3-1)31-17-18-32(36-35(31)38-19-20-39-36)27-21-26(30-14-8-12-24-11-4-5-13-29(24)30)22-28(23-27)37-40-33-15-6-7-16-34(33)41-37/h1-23H.
What are the key properties of 2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole?
2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole has a molecular weight of 525.61 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-naphthalen-1-yl-5-(8-phenylquinoxalin-5-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58480064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).