2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole

C23H17NO — CID 154207991

IUPAC2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole
SMILESC(C=Cc1ccc(-c2nc3ccccc3o2)cc1)=Cc1ccccc1
InChIInChI=1S/C23H17NO/c1-2-8-18(9-3-1)10-4-5-11-19-14-16-20(17-15-19)23-24-21-12-6-7-13-22(21)25-23/h1-17H
InChIKeyJBPDSYCJIHYQND-UHFFFAOYSA-N
MW323.40 g/mol
LogP6.22
Rot. Bonds4

About 2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole

2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole (PubChem CID 154207991) has the molecular formula C23H17NO and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole
PubChem CID154207991
Molecular FormulaC23H17NO
Molecular Weight323.40 g/mol
Exact Mass323.13
IUPAC Name2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole
SMILESC(C=Cc1ccc(-c2nc3ccccc3o2)cc1)=Cc1ccccc1
InChIInChI=1S/C23H17NO/c1-2-8-18(9-3-1)10-4-5-11-19-14-16-20(17-15-19)23-24-21-12-6-7-13-22(21)25-23/h1-17H
InChIKeyJBPDSYCJIHYQND-UHFFFAOYSA-N
XLogP6.22
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.40
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
CID 165081330
[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate
CID 70586755
6-phenyl-2-[4-[(E)-2-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 23146226
6-phenyl-2-[4-[2-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 68836717
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
2-[4-[(E)-2-[4-(5,6-dihydro-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 165125338
2-[4-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 102380777
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-ethenylaniline
CID 166918117
2-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 6437308
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole (CID 154207991) is 2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole is C(C=Cc1ccc(-c2nc3ccccc3o2)cc1)=Cc1ccccc1.
What is the InChIKey of 2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole?
The InChIKey is JBPDSYCJIHYQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO/c1-2-8-18(9-3-1)10-4-5-11-19-14-16-20(17-15-19)23-24-21-12-6-7-13-22(21)25-23/h1-17H.
What are the key properties of 2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole?
2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole has a molecular weight of 323.40 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 154207991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).