4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline

C27H19BrN2O — CID 59970337

IUPAC4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
SMILESBrc1ccc2oc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)nc2c1
InChIInChI=1S/C27H19BrN2O/c28-21-14-17-26-25(19-21)29-27(31-26)18-13-20-11-15-24(16-12-20)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-19H
InChIKeyKTPOOUFJWZQAIM-UHFFFAOYSA-N
MW467.37 g/mol
LogP8.23
Rot. Bonds5

About 4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline

4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline (PubChem CID 59970337) has the molecular formula C27H19BrN2O and a molecular weight of 467.37 g/mol. Its IUPAC name is 4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
PubChem CID59970337
Molecular FormulaC27H19BrN2O
Molecular Weight467.37 g/mol
Exact Mass466.07
IUPAC Name4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
SMILESBrc1ccc2oc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)nc2c1
InChIInChI=1S/C27H19BrN2O/c28-21-14-17-26-25(19-21)29-27(31-26)18-13-20-11-15-24(16-12-20)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-19H
InChIKeyKTPOOUFJWZQAIM-UHFFFAOYSA-N
XLogP8.23
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[2-[4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 59970333
4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 20692325
4-(2-benzo[f][1,3]benzoxazol-2-ylethenyl)-N,N-diphenylaniline
CID 70180312
2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-benzoxazole
CID 6215281
5-bromo-2-[2-(3-fluorophenyl)ethenyl]-1,3-benzoxazole
CID 68895107
N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3723624
2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
CID 9446993
4-[2-[2-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228619
5-phenyl-2-[(E)-2-phenylethenyl]-1,3-benzoxazole
CID 6139123
5-methyl-2-[(Z)-2-phenylethenyl]-1,3-benzoxazole
CID 95479673
(E)-3-(5-bromo-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84640590
5-methyl-2-[(E)-2-[4-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 14876248

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline (CID 59970337) is 4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline is Brc1ccc2oc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)nc2c1.
What is the InChIKey of 4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline?
The InChIKey is KTPOOUFJWZQAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN2O/c28-21-14-17-26-25(19-21)29-27(31-26)18-13-20-11-15-24(16-12-20)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-19H.
What are the key properties of 4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline?
4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline has a molecular weight of 467.37 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 59970337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).