4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol

C21H18N2O4 — CID 3923756

IUPAC4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol
SMILESCc1ccc(O)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C21H18N2O4/c1-14-7-8-20(24)18(9-14)22-13-17-11-16(10-15-5-3-2-4-6-15)12-19(21(17)25)23(26)27/h2-9,11-13,24-25H,10H2,1H3/b22-13+
InChIKeyJVGYVWIHLXCCDF-LPYMAVHISA-N
MW362.39 g/mol
LogP4.66
Rot. Bonds5

About 4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol

4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol (PubChem CID 3923756) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol
PubChem CID3923756
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol
SMILESCc1ccc(O)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C21H18N2O4/c1-14-7-8-20(24)18(9-14)22-13-17-11-16(10-15-5-3-2-4-6-15)12-19(21(17)25)23(26)27/h2-9,11-13,24-25H,10H2,1H3/b22-13+
InChIKeyJVGYVWIHLXCCDF-LPYMAVHISA-N
XLogP4.66
TPSA95.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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

4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol
CID 3587878
1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone
CID 4086313
5-benzyl-2-hydroxy-3-nitrobenzaldehyde
CID 871077
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 4010929
4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol
CID 4015317
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
2-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 173211941
N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide
CID 3916026
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 959772
2-[(5-benzyl-2-hydroxyphenyl)methylideneamino]-4,5-dimethylphenol
CID 135720813

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol?
The IUPAC name of 4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol (CID 3923756) is 4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol is Cc1ccc(O)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of 4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol?
The InChIKey is JVGYVWIHLXCCDF-LPYMAVHISA-N. The full InChI is InChI=1S/C21H18N2O4/c1-14-7-8-20(24)18(9-14)22-13-17-11-16(10-15-5-3-2-4-6-15)12-19(21(17)25)23(26)27/h2-9,11-13,24-25H,10H2,1H3/b22-13+.
What are the key properties of 4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol?
4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol has a molecular weight of 362.39 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol is sourced from PubChem (CID 3923756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).