5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole

C24H21ClFNO2 — CID 122387575

IUPAC5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole
SMILESCCCCCOc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4o3)c(F)c2)cc1
InChIInChI=1S/C24H21ClFNO2/c1-2-3-4-13-28-19-9-5-16(6-10-19)17-7-11-20(21(26)14-17)24-27-22-15-18(25)8-12-23(22)29-24/h5-12,14-15H,2-4,13H2,1H3
InChIKeyKVKUEXZYRWYRQH-UHFFFAOYSA-N
MW409.89 g/mol
LogP7.52
Rot. Bonds7

About 5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole

5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole (PubChem CID 122387575) has the molecular formula C24H21ClFNO2 and a molecular weight of 409.89 g/mol. Its IUPAC name is 5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole
PubChem CID122387575
Molecular FormulaC24H21ClFNO2
Molecular Weight409.89 g/mol
Exact Mass409.12
IUPAC Name5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole
SMILESCCCCCOc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4o3)c(F)c2)cc1
InChIInChI=1S/C24H21ClFNO2/c1-2-3-4-13-28-19-9-5-16(6-10-19)17-7-11-20(21(26)14-17)24-27-22-15-18(25)8-12-23(22)29-24/h5-12,14-15H,2-4,13H2,1H3
InChIKeyKVKUEXZYRWYRQH-UHFFFAOYSA-N
XLogP7.52
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 57.52
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-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 177420166
2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole
CID 122387572
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 71366890
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole
CID 122385335
4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene
CID 69208522
2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole
CID 177460870
2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole (CID 122387575) is 5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole is CCCCCOc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4o3)c(F)c2)cc1.
What is the InChIKey of 5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is KVKUEXZYRWYRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO2/c1-2-3-4-13-28-19-9-5-16(6-10-19)17-7-11-20(21(26)14-17)24-27-22-15-18(25)8-12-23(22)29-24/h5-12,14-15H,2-4,13H2,1H3.
What are the key properties of 5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole?
5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 409.89 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 122387575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).