2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol

C39H30F2N2O2 — CID 177110549

IUPAC2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2cc(C(F)(F)c3ccccc3)cc3cccnc23)cc(-c2cccc3oc(-c4ccccc4O)nc23)c1
InChIInChI=1S/C39H30F2N2O2/c1-38(2,3)28-21-25(30-15-9-17-34-36(30)43-37(45-34)31-14-7-8-16-33(31)44)19-26(22-28)32-23-29(20-24-11-10-18-42-35(24)32)39(40,41)27-12-5-4-6-13-27/h4-23,44H,1-3H3
InChIKeyGMQHWMBINWBDNU-UHFFFAOYSA-N
MW596.68 g/mol
LogP10.52
Rot. Bonds5

About 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol

2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 177110549) has the molecular formula C39H30F2N2O2 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol
PubChem CID177110549
Molecular FormulaC39H30F2N2O2
Molecular Weight596.68 g/mol
Exact Mass596.23
IUPAC Name2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2cc(C(F)(F)c3ccccc3)cc3cccnc23)cc(-c2cccc3oc(-c4ccccc4O)nc23)c1
InChIInChI=1S/C39H30F2N2O2/c1-38(2,3)28-21-25(30-15-9-17-34-36(30)43-37(45-34)31-14-7-8-16-33(31)44)19-26(22-28)32-23-29(20-24-11-10-18-42-35(24)32)39(40,41)27-12-5-4-6-13-27/h4-23,44H,1-3H3
InChIKeyGMQHWMBINWBDNU-UHFFFAOYSA-N
XLogP10.52
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol?
The IUPAC name of 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol (CID 177110549) is 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc(C(F)(F)c3ccccc3)cc3cccnc23)cc(-c2cccc3oc(-c4ccccc4O)nc23)c1.
What is the InChIKey of 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol?
The InChIKey is GMQHWMBINWBDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F2N2O2/c1-38(2,3)28-21-25(30-15-9-17-34-36(30)43-37(45-34)31-14-7-8-16-33(31)44)19-26(22-28)32-23-29(20-24-11-10-18-42-35(24)32)39(40,41)27-12-5-4-6-13-27/h4-23,44H,1-3H3.
What are the key properties of 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol?
2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 596.68 g/mol, XLogP of 10.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]phenyl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 177110549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).