azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene

C26H26N2O3 — CID 160629799

IUPACazane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene
SMILESCc1ccccc1.N.Oc1ccccc1.Oc1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C13H9NO2.C7H8.C6H6O.H3N/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;/h1-8,15H;2-6H,1H3;1-5,7H;1H3
InChIKeyHOBFMDNQHYSQAC-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.75
Rot. Bonds1

About azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene

azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene (PubChem CID 160629799) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene.

Molecular Properties

Compound Nameazane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene
PubChem CID160629799
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Nameazane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene
SMILESCc1ccccc1.N.Oc1ccccc1.Oc1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C13H9NO2.C7H8.C6H6O.H3N/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;/h1-8,15H;2-6H,1H3;1-5,7H;1H3
InChIKeyHOBFMDNQHYSQAC-UHFFFAOYSA-N
XLogP6.75
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc
CID 160581752
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol
CID 139797678
4-(1,3-benzoxazol-2-yl)-3-hydroxybenzonitrile
CID 165357068
bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
CID 153426801
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methylbenzamide
CID 739837
2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610199
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177

Frequently Asked Questions

What is the IUPAC name of azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene?
The IUPAC name of azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene (CID 160629799) is azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene.
What is the SMILES notation for azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene?
The canonical SMILES for azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene is Cc1ccccc1.N.Oc1ccccc1.Oc1ccccc1-c1nc2ccccc2o1.
What is the InChIKey of azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene?
The InChIKey is HOBFMDNQHYSQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2.C7H8.C6H6O.H3N/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;/h1-8,15H;2-6H,1H3;1-5,7H;1H3.
What are the key properties of azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene?
azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene has a molecular weight of 414.51 g/mol, XLogP of 6.75, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene is sourced from PubChem (CID 160629799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).