2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol

C24H21N3O4 — CID 137085029

IUPAC2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol
SMILESCC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cccc([N+](=O)[O-])c4O)c3)nc2c1
InChIInChI=1S/C24H21N3O4/c1-3-15(2)16-10-11-22-20(13-16)26-24(31-22)17-6-4-8-19(12-17)25-14-18-7-5-9-21(23(18)28)27(29)30/h4-15,28H,3H2,1-2H3/b25-14+/t15-/m0/s1
InChIKeyXLCYDEVTCOAUMV-CAUYNWHBSA-N
MW415.45 g/mol
LogP6.37
Rot. Bonds6

About 2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol

2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol (PubChem CID 137085029) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol
PubChem CID137085029
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol
SMILESCC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cccc([N+](=O)[O-])c4O)c3)nc2c1
InChIInChI=1S/C24H21N3O4/c1-3-15(2)16-10-11-22-20(13-16)26-24(31-22)17-6-4-8-19(12-17)25-14-18-7-5-9-21(23(18)28)27(29)30/h4-15,28H,3H2,1-2H3/b25-14+/t15-/m0/s1
InChIKeyXLCYDEVTCOAUMV-CAUYNWHBSA-N
XLogP6.37
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 56.37
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-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 171978560
2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 136886887
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 1048673
2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 135688136
3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol
CID 137157524
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 3693093
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 1243589
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide
CID 2192684
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol
CID 135938356

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol (CID 137085029) is 2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol is CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cccc([N+](=O)[O-])c4O)c3)nc2c1.
What is the InChIKey of 2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol?
The InChIKey is XLCYDEVTCOAUMV-CAUYNWHBSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-3-15(2)16-10-11-22-20(13-16)26-24(31-22)17-6-4-8-19(12-17)25-14-18-7-5-9-21(23(18)28)27(29)30/h4-15,28H,3H2,1-2H3/b25-14+/t15-/m0/s1.
What are the key properties of 2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol?
2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol has a molecular weight of 415.45 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 137085029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).