2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol

C33H19N3O5 — CID 139797678

IUPAC2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol
SMILESOc1ccc(-c2cc(-c3nc4ccccc4o3)c(O)c(-c3nc4ccccc4o3)c2)cc1-c1nc2ccccc2o1
InChIInChI=1S/C33H19N3O5/c37-26-14-13-18(15-20(26)31-34-23-7-1-4-10-27(23)39-31)19-16-21(32-35-24-8-2-5-11-28(24)40-32)30(38)22(17-19)33-36-25-9-3-6-12-29(25)41-33/h1-17,37-38H
InChIKeyZYPTUFSPFDYURX-UHFFFAOYSA-N
MW537.53 g/mol
LogP8.19
Rot. Bonds4

About 2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol

2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol (PubChem CID 139797678) has the molecular formula C33H19N3O5 and a molecular weight of 537.53 g/mol. Its IUPAC name is 2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol.

Molecular Properties

Compound Name2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol
PubChem CID139797678
Molecular FormulaC33H19N3O5
Molecular Weight537.53 g/mol
Exact Mass537.13
IUPAC Name2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol
SMILESOc1ccc(-c2cc(-c3nc4ccccc4o3)c(O)c(-c3nc4ccccc4o3)c2)cc1-c1nc2ccccc2o1
InChIInChI=1S/C33H19N3O5/c37-26-14-13-18(15-20(26)31-34-23-7-1-4-10-27(23)39-31)19-16-21(32-35-24-8-2-5-11-28(24)40-32)30(38)22(17-19)33-36-25-9-3-6-12-29(25)41-33/h1-17,37-38H
InChIKeyZYPTUFSPFDYURX-UHFFFAOYSA-N
XLogP8.19
TPSA118.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

lithium;2-(1,3-benzoxazol-2-yl)-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenol;hydride
CID 175568639
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
5-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]furan-2-carbaldehyde
CID 169334915
bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
CID 153426801
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]formamide
CID 136600254
azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene
CID 160629799
4-(1,3-benzoxazol-2-yl)-2,5-dihydroxybenzoyl chloride
CID 136740250
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide
CID 1363966
3,5-bis(1,3-benzoxazol-2-yl)phenol
CID 17341213
2-(1,3-benzoxazol-2-yl)-4-phenothiazin-10-ylphenol
CID 140728420
3,6-bis(1,3-benzoxazol-2-yl)dibenzofuran-2-ol
CID 135841605

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol?
The IUPAC name of 2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol (CID 139797678) is 2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol.
What is the SMILES notation for 2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol?
The canonical SMILES for 2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol is Oc1ccc(-c2cc(-c3nc4ccccc4o3)c(O)c(-c3nc4ccccc4o3)c2)cc1-c1nc2ccccc2o1.
What is the InChIKey of 2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol?
The InChIKey is ZYPTUFSPFDYURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N3O5/c37-26-14-13-18(15-20(26)31-34-23-7-1-4-10-27(23)39-31)19-16-21(32-35-24-8-2-5-11-28(24)40-32)30(38)22(17-19)33-36-25-9-3-6-12-29(25)41-33/h1-17,37-38H.
What are the key properties of 2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol?
2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol has a molecular weight of 537.53 g/mol, XLogP of 8.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol is sourced from PubChem (CID 139797678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).