2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole

C27H19F2NO2 — CID 173223601

IUPAC2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole
SMILESFc1ccc(CC(Oc2cccc(-c3nc4ccccc4o3)c2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H19F2NO2/c28-21-12-8-18(9-13-21)16-26(19-10-14-22(29)15-11-19)31-23-5-3-4-20(17-23)27-30-24-6-1-2-7-25(24)32-27/h1-15,17,26H,16H2
InChIKeyNMEGEORONACVFU-UHFFFAOYSA-N
MW427.45 g/mol
LogP7.14
Rot. Bonds6

About 2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole

2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole (PubChem CID 173223601) has the molecular formula C27H19F2NO2 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole
PubChem CID173223601
Molecular FormulaC27H19F2NO2
Molecular Weight427.45 g/mol
Exact Mass427.14
IUPAC Name2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole
SMILESFc1ccc(CC(Oc2cccc(-c3nc4ccccc4o3)c2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H19F2NO2/c28-21-12-8-18(9-13-21)16-26(19-10-14-22(29)15-11-19)31-23-5-3-4-20(17-23)27-30-24-6-1-2-7-25(24)32-27/h1-15,17,26H,16H2
InChIKeyNMEGEORONACVFU-UHFFFAOYSA-N
XLogP7.14
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-fluorophenyl)phenyl]-1,3-benzoxazole
CID 171056346
2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
2-[4-[(4-fluorophenyl)methyl]phenyl]-1,3-benzoxazole
CID 171736377
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
(2R)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenoxy)propanamide
CID 42280162
(2S)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenoxy)propanamide
CID 42280164
(2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 142699942
2-[6-[4-(3-fluorophenyl)phenyl]naphthalen-2-yl]-1,3-benzoxazole
CID 171056538
2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole
CID 91680069
2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-benzoxazole
CID 82233469
(2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate
CID 110494576
acetic acid;2-(4-fluorophenyl)-1,3-benzoxazole;methane
CID 175273673

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole (CID 173223601) is 2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole is Fc1ccc(CC(Oc2cccc(-c3nc4ccccc4o3)c2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole?
The InChIKey is NMEGEORONACVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2NO2/c28-21-12-8-18(9-13-21)16-26(19-10-14-22(29)15-11-19)31-23-5-3-4-20(17-23)27-30-24-6-1-2-7-25(24)32-27/h1-15,17,26H,16H2.
What are the key properties of 2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole?
2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole has a molecular weight of 427.45 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 173223601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).