2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol

C22H16N4O6 — CID 135584409

IUPAC2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol
SMILESCCc1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)cc3)nc2c1
InChIInChI=1S/C22H16N4O6/c1-2-13-3-8-20-18(9-13)24-22(32-20)14-4-6-16(7-5-14)23-12-15-10-17(25(28)29)11-19(21(15)27)26(30)31/h3-12,27H,2H2,1H3/b23-12+
InChIKeyFNPCOJGSNBXWFK-FSJBWODESA-N
MW432.39 g/mol
LogP5.33
Rot. Bonds6

About 2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol

2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol (PubChem CID 135584409) has the molecular formula C22H16N4O6 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol.

Molecular Properties

Compound Name2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol
PubChem CID135584409
Molecular FormulaC22H16N4O6
Molecular Weight432.39 g/mol
Exact Mass432.11
IUPAC Name2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol
SMILESCCc1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)cc3)nc2c1
InChIInChI=1S/C22H16N4O6/c1-2-13-3-8-20-18(9-13)24-22(32-20)14-4-6-16(7-5-14)23-12-15-10-17(25(28)29)11-19(21(15)27)26(30)31/h3-12,27H,2H2,1H3/b23-12+
InChIKeyFNPCOJGSNBXWFK-FSJBWODESA-N
XLogP5.33
TPSA144.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
CID 135840612
2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1048656
4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 4225190
2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 3096698
2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate
CID 135841939
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 136886887
2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 4174441
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 1243589
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
4-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 136658114

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol?
The IUPAC name of 2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol (CID 135584409) is 2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol.
What is the SMILES notation for 2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol?
The canonical SMILES for 2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol is CCc1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)cc3)nc2c1.
What is the InChIKey of 2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol?
The InChIKey is FNPCOJGSNBXWFK-FSJBWODESA-N. The full InChI is InChI=1S/C22H16N4O6/c1-2-13-3-8-20-18(9-13)24-22(32-20)14-4-6-16(7-5-14)23-12-15-10-17(25(28)29)11-19(21(15)27)26(30)31/h3-12,27H,2H2,1H3/b23-12+.
What are the key properties of 2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol?
2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol has a molecular weight of 432.39 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol is sourced from PubChem (CID 135584409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).