2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole

C26H26FNO2 — CID 122385335

IUPAC2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole
SMILESCCCCCCCOc1ccc(-c2ccc(-c3nc4ccccc4o3)cc2)cc1F
InChIInChI=1S/C26H26FNO2/c1-2-3-4-5-8-17-29-24-16-15-21(18-22(24)27)19-11-13-20(14-12-19)26-28-23-9-6-7-10-25(23)30-26/h6-7,9-16,18H,2-5,8,17H2,1H3
InChIKeyNXXGFKVWAQQBMA-UHFFFAOYSA-N
MW403.50 g/mol
LogP7.65
Rot. Bonds9

About 2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole

2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole (PubChem CID 122385335) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole
PubChem CID122385335
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Name2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole
SMILESCCCCCCCOc1ccc(-c2ccc(-c3nc4ccccc4o3)cc2)cc1F
InChIInChI=1S/C26H26FNO2/c1-2-3-4-5-8-17-29-24-16-15-21(18-22(24)27)19-11-13-20(14-12-19)26-28-23-9-6-7-10-25(23)30-26/h6-7,9-16,18H,2-5,8,17H2,1H3
InChIKeyNXXGFKVWAQQBMA-UHFFFAOYSA-N
XLogP7.65
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 57.65
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-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole
CID 122387572
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole
CID 122387575
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
2-pentoxy-1,3-benzoxazole
CID 175319075
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
CID 59700775
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole (CID 122385335) is 2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole is CCCCCCCOc1ccc(-c2ccc(-c3nc4ccccc4o3)cc2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is NXXGFKVWAQQBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO2/c1-2-3-4-5-8-17-29-24-16-15-21(18-22(24)27)19-11-13-20(14-12-19)26-28-23-9-6-7-10-25(23)30-26/h6-7,9-16,18H,2-5,8,17H2,1H3.
What are the key properties of 2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole?
2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 403.50 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 122385335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).