2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole

C31H45NO2 — CID 19021149

IUPAC2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
SMILESCCCCCCCCCCOc1ccc(-c2nc3cc(CCCCCCCC)ccc3o2)cc1
InChIInChI=1S/C31H45NO2/c1-3-5-7-9-11-12-14-16-24-33-28-21-19-27(20-22-28)31-32-29-25-26(18-23-30(29)34-31)17-15-13-10-8-6-4-2/h18-23,25H,3-17,24H2,1-2H3
InChIKeyHAHIQMOKZRHQBG-UHFFFAOYSA-N
MW463.71 g/mol
LogP9.92
Rot. Bonds18

About 2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole

2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole (PubChem CID 19021149) has the molecular formula C31H45NO2 and a molecular weight of 463.71 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
PubChem CID19021149
Molecular FormulaC31H45NO2
Molecular Weight463.71 g/mol
Exact Mass463.35
IUPAC Name2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
SMILESCCCCCCCCCCOc1ccc(-c2nc3cc(CCCCCCCC)ccc3o2)cc1
InChIInChI=1S/C31H45NO2/c1-3-5-7-9-11-12-14-16-24-33-28-21-19-27(20-22-28)31-32-29-25-26(18-23-30(29)34-31)17-15-13-10-8-6-4-2/h18-23,25H,3-17,24H2,1-2H3
InChIKeyHAHIQMOKZRHQBG-UHFFFAOYSA-N
XLogP9.92
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
CID 19021147
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413
2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole
CID 118531043
2-(4-decoxyphenyl)-6-octylquinoline
CID 67893738
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
1-hexoxy-4-pentylbenzene
CID 54277450
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole?
The IUPAC name of 2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole (CID 19021149) is 2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole.
What is the SMILES notation for 2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole?
The canonical SMILES for 2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole is CCCCCCCCCCOc1ccc(-c2nc3cc(CCCCCCCC)ccc3o2)cc1.
What is the InChIKey of 2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole?
The InChIKey is HAHIQMOKZRHQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO2/c1-3-5-7-9-11-12-14-16-24-33-28-21-19-27(20-22-28)31-32-29-25-26(18-23-30(29)34-31)17-15-13-10-8-6-4-2/h18-23,25H,3-17,24H2,1-2H3.
What are the key properties of 2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole?
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole has a molecular weight of 463.71 g/mol, XLogP of 9.92, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole is sourced from PubChem (CID 19021149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).