3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole

C20H12N2O2 — CID 46243514

IUPAC3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole
SMILESc1ccc2c(-c3ccc(-c4noc5ccccc45)cc3)noc2c1
InChIInChI=1S/C20H12N2O2/c1-3-7-17-15(5-1)19(21-23-17)13-9-11-14(12-10-13)20-16-6-2-4-8-18(16)24-22-20/h1-12H
InChIKeyMYMWVWFDDBWIAK-UHFFFAOYSA-N
MW312.33 g/mol
LogP5.30
Rot. Bonds2

About 3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole

3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole (PubChem CID 46243514) has the molecular formula C20H12N2O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole
PubChem CID46243514
Molecular FormulaC20H12N2O2
Molecular Weight312.33 g/mol
Exact Mass312.09
IUPAC Name3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole
SMILESc1ccc2c(-c3ccc(-c4noc5ccccc45)cc3)noc2c1
InChIInChI=1S/C20H12N2O2/c1-3-7-17-15(5-1)19(21-23-17)13-9-11-14(12-10-13)20-16-6-2-4-8-18(16)24-22-20/h1-12H
InChIKeyMYMWVWFDDBWIAK-UHFFFAOYSA-N
XLogP5.30
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.33
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole (CID 46243514) is 3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole is c1ccc2c(-c3ccc(-c4noc5ccccc45)cc3)noc2c1.
What is the InChIKey of 3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole?
The InChIKey is MYMWVWFDDBWIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2/c1-3-7-17-15(5-1)19(21-23-17)13-9-11-14(12-10-13)20-16-6-2-4-8-18(16)24-22-20/h1-12H.
What are the key properties of 3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole?
3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole has a molecular weight of 312.33 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 46243514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).