5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole

C27H37NO — CID 19021147

IUPAC5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
SMILESCCCCCCCCc1ccc(-c2nc3cc(CCCCCC)ccc3o2)cc1
InChIInChI=1S/C27H37NO/c1-3-5-7-9-10-12-13-22-15-18-24(19-16-22)27-28-25-21-23(14-11-8-6-4-2)17-20-26(25)29-27/h15-21H,3-14H2,1-2H3
InChIKeyQTSXGGDROHOVLC-UHFFFAOYSA-N
MW391.60 g/mol
LogP8.52
Rot. Bonds13

About 5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole

5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole (PubChem CID 19021147) has the molecular formula C27H37NO and a molecular weight of 391.60 g/mol. Its IUPAC name is 5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
PubChem CID19021147
Molecular FormulaC27H37NO
Molecular Weight391.60 g/mol
Exact Mass391.29
IUPAC Name5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
SMILESCCCCCCCCc1ccc(-c2nc3cc(CCCCCC)ccc3o2)cc1
InChIInChI=1S/C27H37NO/c1-3-5-7-9-10-12-13-22-15-18-24(19-16-22)27-28-25-21-23(14-11-8-6-4-2)17-20-26(25)29-27/h15-21H,3-14H2,1-2H3
InChIKeyQTSXGGDROHOVLC-UHFFFAOYSA-N
XLogP8.52
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole
CID 155301867
2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 71764981
3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propan-1-amine
CID 82298467
4-(5-ethyl-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
CID 91684357
2-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]ethanamine
CID 82304478
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
CID 1160387
2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole
CID 10651109
5-hexyl-1,3-benzoxazole
CID 90964458
(5-butyl-1,3-benzoxazol-2-yl)hydrazine
CID 82230351

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole?
The IUPAC name of 5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole (CID 19021147) is 5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole?
The canonical SMILES for 5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole is CCCCCCCCc1ccc(-c2nc3cc(CCCCCC)ccc3o2)cc1.
What is the InChIKey of 5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole?
The InChIKey is QTSXGGDROHOVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO/c1-3-5-7-9-10-12-13-22-15-18-24(19-16-22)27-28-25-21-23(14-11-8-6-4-2)17-20-26(25)29-27/h15-21H,3-14H2,1-2H3.
What are the key properties of 5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole?
5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole has a molecular weight of 391.60 g/mol, XLogP of 8.52, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 19021147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).