[4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate

C22H18N2O5 — CID 1244221

IUPAC[4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(C)c3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18N2O5/c1-15-4-3-5-18(12-15)23-14-16-6-11-21(20(13-16)24(26)27)29-22(25)17-7-9-19(28-2)10-8-17/h3-14H,1-2H3/b23-14+
InChIKeyWCRGPDXJMDAWQA-OEAKJJBVSA-N
MW390.40 g/mol
LogP4.88
Rot. Bonds6

About [4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate

[4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate (PubChem CID 1244221) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is [4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
PubChem CID1244221
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name[4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(C)c3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18N2O5/c1-15-4-3-5-18(12-15)23-14-16-6-11-21(20(13-16)24(26)27)29-22(25)17-7-9-19(28-2)10-8-17/h3-14H,1-2H3/b23-14+
InChIKeyWCRGPDXJMDAWQA-OEAKJJBVSA-N
XLogP4.88
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166
butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate
CID 3946516
[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244187
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6261751
[4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244133
[4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5457609
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6229262
4-[(3-methoxyphenyl)iminomethyl]-2-nitrophenol
CID 137080897
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
1-(4-methoxy-3-nitrophenyl)-N-[4-[4-[(4-methoxy-3-nitrophenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3951900
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
CID 2725533

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate (CID 1244221) is [4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(C)c3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate?
The InChIKey is WCRGPDXJMDAWQA-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-15-4-3-5-18(12-15)23-14-16-6-11-21(20(13-16)24(26)27)29-22(25)17-7-9-19(28-2)10-8-17/h3-14H,1-2H3/b23-14+.
What are the key properties of [4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate?
[4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate has a molecular weight of 390.40 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate is sourced from PubChem (CID 1244221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).