2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole

C21H16FNO2 — CID 122387572

IUPAC2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole
SMILESCCOc1ccc(-c2ccc(-c3nc4ccccc4o3)c(F)c2)cc1
InChIInChI=1S/C21H16FNO2/c1-2-24-16-10-7-14(8-11-16)15-9-12-17(18(22)13-15)21-23-19-5-3-4-6-20(19)25-21/h3-13H,2H2,1H3
InChIKeyPNLVKGBUKIIOSJ-UHFFFAOYSA-N
MW333.36 g/mol
LogP5.70
Rot. Bonds4

About 2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole

2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole (PubChem CID 122387572) has the molecular formula C21H16FNO2 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole
PubChem CID122387572
Molecular FormulaC21H16FNO2
Molecular Weight333.36 g/mol
Exact Mass333.12
IUPAC Name2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole
SMILESCCOc1ccc(-c2ccc(-c3nc4ccccc4o3)c(F)c2)cc1
InChIInChI=1S/C21H16FNO2/c1-2-24-16-10-7-14(8-11-16)15-9-12-17(18(22)13-15)21-23-19-5-3-4-6-20(19)25-21/h3-13H,2H2,1H3
InChIKeyPNLVKGBUKIIOSJ-UHFFFAOYSA-N
XLogP5.70
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.36
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole
CID 122387575
2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole
CID 122385335
2-(4-bromo-2-ethoxyphenyl)-1,3-benzoxazole
CID 135333421
2-[4-(4-ethoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 102448915
2-[4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]propan-1-ol
CID 21413849
2-(4-bromo-2-fluorophenyl)-5-phenyl-1,3-benzoxazole
CID 95910362
2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 177420166
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 1109001
2-(2,3,4-trifluorophenyl)-1,3-benzoxazole
CID 22625179
1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethanol
CID 21413794
2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 91678637
2-[3-(4-fluorophenyl)phenyl]-1,3-benzoxazole
CID 171056346

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole (CID 122387572) is 2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole is CCOc1ccc(-c2ccc(-c3nc4ccccc4o3)c(F)c2)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole?
The InChIKey is PNLVKGBUKIIOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO2/c1-2-24-16-10-7-14(8-11-16)15-9-12-17(18(22)13-15)21-23-19-5-3-4-6-20(19)25-21/h3-13H,2H2,1H3.
What are the key properties of 2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole?
2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole has a molecular weight of 333.36 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole is sourced from PubChem (CID 122387572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).