2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole

C33H23N3O — CID 163665901

IUPAC2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole
SMILESC1=CC(c2ccc(-c3nc4ccccc4o3)cc2)CC=C1c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C33H23N3O/c1-2-8-24(9-3-1)31-32(35-28-11-5-4-10-27(28)34-31)25-18-14-22(15-19-25)23-16-20-26(21-17-23)33-36-29-12-6-7-13-30(29)37-33/h1-14,16-22H,15H2
InChIKeyIYKOLXBXQCPCAL-UHFFFAOYSA-N
MW477.57 g/mol
LogP8.23
Rot. Bonds4

About 2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole

2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole (PubChem CID 163665901) has the molecular formula C33H23N3O and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole
PubChem CID163665901
Molecular FormulaC33H23N3O
Molecular Weight477.57 g/mol
Exact Mass477.18
IUPAC Name2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole
SMILESC1=CC(c2ccc(-c3nc4ccccc4o3)cc2)CC=C1c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C33H23N3O/c1-2-8-24(9-3-1)31-32(35-28-11-5-4-10-27(28)34-31)25-18-14-22(15-19-25)23-16-20-26(21-17-23)33-36-29-12-6-7-13-30(29)37-33/h1-14,16-22H,15H2
InChIKeyIYKOLXBXQCPCAL-UHFFFAOYSA-N
XLogP8.23
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole (CID 163665901) is 2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole is C1=CC(c2ccc(-c3nc4ccccc4o3)cc2)CC=C1c1nc2ccccc2nc1-c1ccccc1.
What is the InChIKey of 2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole?
The InChIKey is IYKOLXBXQCPCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3O/c1-2-8-24(9-3-1)31-32(35-28-11-5-4-10-27(28)34-31)25-18-14-22(15-19-25)23-16-20-26(21-17-23)33-36-29-12-6-7-13-30(29)37-33/h1-14,16-22H,15H2.
What are the key properties of 2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole has a molecular weight of 477.57 g/mol, XLogP of 8.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 163665901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).