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

C47H49N3O2 — CID 177110955

IUPAC4-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
SMILESCC(C)c1cc(-c2cc(-c3cccc(-c4cc(C(C)(C)C)cc5nccnc45)c3)c3nc(-c4cc(C(C)(C)C)ccc4O)oc3c2)cc(C(C)C)c1
InChIInChI=1S/C47H49N3O2/c1-27(2)31-19-32(28(3)4)21-33(20-31)34-22-37(44-42(23-34)52-45(50-44)39-24-35(46(5,6)7)14-15-41(39)51)29-12-11-13-30(18-29)38-25-36(47(8,9)10)26-40-43(38)49-17-16-48-40/h11-28,51H,1-10H3
InChIKeyZCOKYDQRSSURHD-UHFFFAOYSA-N
MW687.93 g/mol
LogP12.99
Rot. Bonds6

About 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

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 (PubChem CID 177110955) has the molecular formula C47H49N3O2 and a molecular weight of 687.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID177110955
Molecular FormulaC47H49N3O2
Molecular Weight687.93 g/mol
Exact Mass687.38
IUPAC Name4-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
SMILESCC(C)c1cc(-c2cc(-c3cccc(-c4cc(C(C)(C)C)cc5nccnc45)c3)c3nc(-c4cc(C(C)(C)C)ccc4O)oc3c2)cc(C(C)C)c1
InChIInChI=1S/C47H49N3O2/c1-27(2)31-19-32(28(3)4)21-33(20-31)34-22-37(44-42(23-34)52-45(50-44)39-24-35(46(5,6)7)14-15-41(39)51)29-12-11-13-30(18-29)38-25-36(47(8,9)10)26-40-43(38)49-17-16-48-40/h11-28,51H,1-10H3
InChIKeyZCOKYDQRSSURHD-UHFFFAOYSA-N
XLogP12.99
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.93
LogP ≤ 512.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-propan-2-yl-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110116
4-tert-butyl-2-[4-[3-[6-tert-butyl-4-(4-tert-butylphenyl)quinolin-8-yl]benzene-2-id-1-yl]-6-phenyl-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110611
2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110014
4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol
CID 177111024
4-tert-butyl-2-[4-[3-[6-tert-butyl-4-(3,5-ditert-butylphenyl)quinolin-8-yl]benzene-2-id-1-yl]-6-(4-tert-butylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110187
4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177109950
2-[6-benzyl-4-[3-(6-tert-butylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110020
2-[4-[3-([1]benzofuro[2,3-f]quinolin-5-yl)phenyl]-6-propan-2-yl-1,3-benzoxazol-2-yl]phenol
CID 177110077
4-tert-butyl-2-[6-tert-butyl-4-[3-(8-tert-butyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110994
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-tert-butyl-5-(6-tert-butylquinolin-8-yl)phenyl]-6-methyl-1,3-benzoxazol-2-yl]phenol
CID 177110250
4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)-4-methylbenzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(-c2cc(-c3cccc(-c4cc(C(C)(C)C)cc5nccnc45)c3)c3nc(-c4cc(C(C)(C)C)ccc4O)oc3c2)cc(C(C)C)c1.
What is the InChIKey of 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?
The InChIKey is ZCOKYDQRSSURHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N3O2/c1-27(2)31-19-32(28(3)4)21-33(20-31)34-22-37(44-42(23-34)52-45(50-44)39-24-35(46(5,6)7)14-15-41(39)51)29-12-11-13-30(18-29)38-25-36(47(8,9)10)26-40-43(38)49-17-16-48-40/h11-28,51H,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 687.93 g/mol, XLogP of 12.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177110955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).