2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol

C39H32N2O2 — CID 177110020

IUPAC2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(Cc4ccccc4)cc4oc(-c5ccccc5O)nc34)c2)c2ncccc2c1
InChIInChI=1S/C39H32N2O2/c1-39(2,3)30-23-29-15-10-18-40-36(29)33(24-30)28-14-9-13-27(22-28)32-20-26(19-25-11-5-4-6-12-25)21-35-37(32)41-38(43-35)31-16-7-8-17-34(31)42/h4-18,20-24,42H,19H2,1-3H3
InChIKeyWIQKAOQCVUGCCZ-UHFFFAOYSA-N
MW560.70 g/mol
LogP9.97
Rot. Bonds5

About 2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol

2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 177110020) has the molecular formula C39H32N2O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

Compound Name2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
PubChem CID177110020
Molecular FormulaC39H32N2O2
Molecular Weight560.70 g/mol
Exact Mass560.25
IUPAC Name2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(Cc4ccccc4)cc4oc(-c5ccccc5O)nc34)c2)c2ncccc2c1
InChIInChI=1S/C39H32N2O2/c1-39(2,3)30-23-29-15-10-18-40-36(29)33(24-30)28-14-9-13-27(22-28)32-20-26(19-25-11-5-4-6-12-25)21-35-37(32)41-38(43-35)31-16-7-8-17-34(31)42/h4-18,20-24,42H,19H2,1-3H3
InChIKeyWIQKAOQCVUGCCZ-UHFFFAOYSA-N
XLogP9.97
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol with MolForge

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Related Compounds

2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol
CID 177110250
2-[4-[3-(6-tert-butylquinolin-8-yl)-5-phenylbenzene-2-id-1-yl]-6-phenyl-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110090
2-[4-[3-(6-tert-butylquinolin-8-yl)-5-pyridin-2-ylbenzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110792
2-[7-tert-butyl-4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110065
2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110014
2-[4-[3-tert-butyl-5-(6-naphthalen-1-ylquinolin-8-yl)benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110335
4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177109950
2-[4-[3-(2-phenylpropan-2-yl)-5-pyridin-2-ylphenyl]-1,3-benzoxazol-2-yl]phenol
CID 164742615
2-[4-[3-[4-tert-butyl-6-(2-phenylpropan-2-yl)quinolin-8-yl]-5-(2-phenylpropan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110969
2-[4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-3-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110032
2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-naphthalen-1-yl-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110960
4-tert-butyl-2-[4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]-6-[3,5-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110955

Frequently Asked Questions

What is the IUPAC name of 2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?
The IUPAC name of 2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol (CID 177110020) is 2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol.
What is the SMILES notation for 2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?
The canonical SMILES for 2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol is CC(C)(C)c1cc(-c2cccc(-c3cc(Cc4ccccc4)cc4oc(-c5ccccc5O)nc34)c2)c2ncccc2c1.
What is the InChIKey of 2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?
The InChIKey is WIQKAOQCVUGCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2O2/c1-39(2,3)30-23-29-15-10-18-40-36(29)33(24-30)28-14-9-13-27(22-28)32-20-26(19-25-11-5-4-6-12-25)21-35-37(32)41-38(43-35)31-16-7-8-17-34(31)42/h4-18,20-24,42H,19H2,1-3H3.
What are the key properties of 2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?
2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 560.70 g/mol, XLogP of 9.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 177110020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).