2-(6-phenylmethoxyhexyl)-1,3-benzoxazole

C20H23NO2 — CID 102258038

IUPAC2-(6-phenylmethoxyhexyl)-1,3-benzoxazole
SMILESc1ccc(COCCCCCCc2nc3ccccc3o2)cc1
InChIInChI=1S/C20H23NO2/c1(2-9-15-22-16-17-10-4-3-5-11-17)6-14-20-21-18-12-7-8-13-19(18)23-20/h3-5,7-8,10-13H,1-2,6,9,14-16H2
InChIKeyMARFXQHBQIWBBF-UHFFFAOYSA-N
MW309.41 g/mol
LogP5.15
Rot. Bonds9

About 2-(6-phenylmethoxyhexyl)-1,3-benzoxazole

2-(6-phenylmethoxyhexyl)-1,3-benzoxazole (PubChem CID 102258038) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-(6-phenylmethoxyhexyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(6-phenylmethoxyhexyl)-1,3-benzoxazole
PubChem CID102258038
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-(6-phenylmethoxyhexyl)-1,3-benzoxazole
SMILESc1ccc(COCCCCCCc2nc3ccccc3o2)cc1
InChIInChI=1S/C20H23NO2/c1(2-9-15-22-16-17-10-4-3-5-11-17)6-14-20-21-18-12-7-8-13-19(18)23-20/h3-5,7-8,10-13H,1-2,6,9,14-16H2
InChIKeyMARFXQHBQIWBBF-UHFFFAOYSA-N
XLogP5.15
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.41
LogP ≤ 55.15
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

2-pentyl-1,3-benzoxazole
CID 23425
N-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]ethyl]-6-phenylhexan-1-amine
CID 15389015
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
5-(1,3-benzoxazol-2-yl)pentanenitrile
CID 121008202
trimethyl(11-phenylmethoxyundecyl)silane
CID 20775242
2,4,6-tris(4-phenylmethoxybutoxy)-1,3,5-triazine
CID 139880669
2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole
CID 102258045
2-(2-piperidin-4-yloxyethyl)-1,3-benzoxazole
CID 63870416
4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol
CID 139657587
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline
CID 80502507
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenylmethoxyhexyl)-1,3-benzoxazole?
The IUPAC name of 2-(6-phenylmethoxyhexyl)-1,3-benzoxazole (CID 102258038) is 2-(6-phenylmethoxyhexyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(6-phenylmethoxyhexyl)-1,3-benzoxazole?
The canonical SMILES for 2-(6-phenylmethoxyhexyl)-1,3-benzoxazole is c1ccc(COCCCCCCc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(6-phenylmethoxyhexyl)-1,3-benzoxazole?
The InChIKey is MARFXQHBQIWBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1(2-9-15-22-16-17-10-4-3-5-11-17)6-14-20-21-18-12-7-8-13-19(18)23-20/h3-5,7-8,10-13H,1-2,6,9,14-16H2.
What are the key properties of 2-(6-phenylmethoxyhexyl)-1,3-benzoxazole?
2-(6-phenylmethoxyhexyl)-1,3-benzoxazole has a molecular weight of 309.41 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenylmethoxyhexyl)-1,3-benzoxazole is sourced from PubChem (CID 102258038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).