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

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Related Compounds

3-Methyl-1,2-benzoxazole
CID 4068104
Isoxazole, 5-(4-methylphenyl)-3-phenyl-
CID 296680
(E)-3-(2-(1-benzylpiperidin-4-yl)vinyl)benzo[d]isoxazole
CID 9901561
3-(3-(1-Benzylpiperidin-4-yl)propyl)benzo[d]isoxazole
CID 10246305
3-[2-(1-Benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole
CID 53318265
3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazole
CID 9836764
3-[3-[4-(1,2-Benzoxazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
CID 13078378
3-Phenyl-2,1-benzisoxazole
CID 3460833
5-Naphthalen-2-yl-3-(5-naphthalen-2-yloxazol-3-yl)oxazole
CID 340661
Mls003106409
CID 290588
5-Fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 13078380
6-Fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole
CID 13078382

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).