2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole

C27H27F2NO2 — CID 177420166

IUPAC2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
SMILESCCCCCCCOc1ccc(-c2ccc(-c3nc4cc(C)ccc4o3)c(F)c2)c(F)c1
InChIInChI=1S/C27H27F2NO2/c1-3-4-5-6-7-14-31-20-10-12-21(24(29)17-20)19-9-11-22(23(28)16-19)27-30-25-15-18(2)8-13-26(25)32-27/h8-13,15-17H,3-7,14H2,1-2H3
InChIKeyMUKBEUDHDRSOCK-UHFFFAOYSA-N
MW435.51 g/mol
LogP8.10
Rot. Bonds9

About 2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole

2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole (PubChem CID 177420166) has the molecular formula C27H27F2NO2 and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
PubChem CID177420166
Molecular FormulaC27H27F2NO2
Molecular Weight435.51 g/mol
Exact Mass435.20
IUPAC Name2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
SMILESCCCCCCCOc1ccc(-c2ccc(-c3nc4cc(C)ccc4o3)c(F)c2)c(F)c1
InChIInChI=1S/C27H27F2NO2/c1-3-4-5-6-7-14-31-20-10-12-21(24(29)17-20)19-9-11-22(23(28)16-19)27-30-25-15-18(2)8-13-26(25)32-27/h8-13,15-17H,3-7,14H2,1-2H3
InChIKeyMUKBEUDHDRSOCK-UHFFFAOYSA-N
XLogP8.10
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 58.10
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

5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole
CID 122387575
5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 71366890
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
2-(2-fluoro-4-octoxyphenyl)-5-methylpyridine
CID 19768408
2-[4-(4-ethoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 102448915
3-(2-fluoro-4-hexoxyphenyl)-6-methyl-1H-indazole
CID 162015544
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole
CID 122387572
2-(2-fluoro-4-pentoxyphenyl)-5-methylpyridine
CID 19101340
4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3126596
2-(4-heptoxyphenyl)-7-(4-methylphenyl)-[1,3]benzoxazolo[5,4-e][1,3]benzoxazole
CID 118531043
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole (CID 177420166) is 2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole is CCCCCCCOc1ccc(-c2ccc(-c3nc4cc(C)ccc4o3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole?
The InChIKey is MUKBEUDHDRSOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO2/c1-3-4-5-6-7-14-31-20-10-12-21(24(29)17-20)19-9-11-22(23(28)16-19)27-30-25-15-18(2)8-13-26(25)32-27/h8-13,15-17H,3-7,14H2,1-2H3.
What are the key properties of 2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole?
2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole has a molecular weight of 435.51 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 177420166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).