1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone

C22H18N2O4 — CID 4086313

IUPAC1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C22H18N2O4/c1-15(25)18-7-9-20(10-8-18)23-14-19-12-17(11-16-5-3-2-4-6-16)13-21(22(19)26)24(27)28/h2-10,12-14,26H,11H2,1H3/b23-14+
InChIKeyTUHSMVNSJPITOD-OEAKJJBVSA-N
MW374.40 g/mol
LogP4.84
Rot. Bonds6

About 1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone

1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone (PubChem CID 4086313) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone
PubChem CID4086313
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C22H18N2O4/c1-15(25)18-7-9-20(10-8-18)23-14-19-12-17(11-16-5-3-2-4-6-16)13-21(22(19)26)24(27)28/h2-10,12-14,26H,11H2,1H3/b23-14+
InChIKeyTUHSMVNSJPITOD-OEAKJJBVSA-N
XLogP4.84
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-benzyl-2-[[4-(dimethylamino)phenyl]iminomethyl]-6-nitrophenol
CID 3587878
N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide
CID 3916026
4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol
CID 3923756
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-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 173211941
4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 4019500
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242
4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol
CID 3961983
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 171132218
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone?
The IUPAC name of 1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone (CID 4086313) is 1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone is CC(=O)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone?
The InChIKey is TUHSMVNSJPITOD-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-15(25)18-7-9-20(10-8-18)23-14-19-12-17(11-16-5-3-2-4-6-16)13-21(22(19)26)24(27)28/h2-10,12-14,26H,11H2,1H3/b23-14+.
What are the key properties of 1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone?
1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone has a molecular weight of 374.40 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]ethanone is sourced from PubChem (CID 4086313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).