2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol

C24H20BrN3O4 — CID 3096698

IUPAC2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
SMILESCC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3o2)cc1
InChIInChI=1S/C24H20BrN3O4/c1-24(2,3)16-6-4-14(5-7-16)23-27-20-11-17(8-9-21(20)32-23)26-13-15-10-18(28(30)31)12-19(25)22(15)29/h4-13,29H,1-3H3/b26-13+
InChIKeyHEUNBNBTTNSFJC-LGJNPRDNSA-N
MW494.35 g/mol
LogP6.92
Rot. Bonds4

About 2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol

2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (PubChem CID 3096698) has the molecular formula C24H20BrN3O4 and a molecular weight of 494.35 g/mol. Its IUPAC name is 2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
PubChem CID3096698
Molecular FormulaC24H20BrN3O4
Molecular Weight494.35 g/mol
Exact Mass493.06
IUPAC Name2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
SMILESCC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3o2)cc1
InChIInChI=1S/C24H20BrN3O4/c1-24(2,3)16-6-4-14(5-7-16)23-27-20-11-17(8-9-21(20)32-23)26-13-15-10-18(28(30)31)12-19(25)22(15)29/h4-13,29H,1-3H3/b26-13+
InChIKeyHEUNBNBTTNSFJC-LGJNPRDNSA-N
XLogP6.92
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137129387
2-bromo-6-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137129386
2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1048656
2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 4174441
2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol
CID 135584409
2-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 1079439
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
CID 4052344
2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol
CID 1125957
2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
CID 135840612
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (CID 3096698) is 2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)ccc3o2)cc1.
What is the InChIKey of 2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The InChIKey is HEUNBNBTTNSFJC-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H20BrN3O4/c1-24(2,3)16-6-4-14(5-7-16)23-27-20-11-17(8-9-21(20)32-23)26-13-15-10-18(28(30)31)12-19(25)22(15)29/h4-13,29H,1-3H3/b26-13+.
What are the key properties of 2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol has a molecular weight of 494.35 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 3096698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).