2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid

C20H21NO4 — CID 18690347

IUPAC2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCCCCCCOc1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1
InChIInChI=1S/C20H21NO4/c1-2-3-4-5-12-24-16-9-6-14(7-10-16)19-21-17-13-15(20(22)23)8-11-18(17)25-19/h6-11,13H,2-5,12H2,1H3,(H,22,23)
InChIKeyIPXZUVMGAMNBTJ-UHFFFAOYSA-N
MW339.39 g/mol
LogP5.15
Rot. Bonds8

About 2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid

2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 18690347) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID18690347
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
SMILESCCCCCCOc1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1
InChIInChI=1S/C20H21NO4/c1-2-3-4-5-12-24-16-9-6-14(7-10-16)19-21-17-13-15(20(22)23)8-11-18(17)25-19/h6-11,13H,2-5,12H2,1H3,(H,22,23)
InChIKeyIPXZUVMGAMNBTJ-UHFFFAOYSA-N
XLogP5.15
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3877415
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide
CID 4633917
2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11688381
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3126596
4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 23095104
ethane;4-octoxybenzoic acid
CID 144740890

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid (CID 18690347) is 2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid is CCCCCCOc1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1.
What is the InChIKey of 2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is IPXZUVMGAMNBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-2-3-4-5-12-24-16-9-6-14(7-10-16)19-21-17-13-15(20(22)23)8-11-18(17)25-19/h6-11,13H,2-5,12H2,1H3,(H,22,23).
What are the key properties of 2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid?
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 18690347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).