[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate

C24H22N2O5 — CID 2725533

IUPAC[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(/C=N/c2c(C)cc(C)cc2C)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N2O5/c1-15-11-16(2)23(17(3)12-15)25-14-18-5-10-21(22(13-18)30-4)31-24(27)19-6-8-20(9-7-19)26(28)29/h5-14H,1-4H3/b25-14+
InChIKeyKMMBKWNLFIHYEQ-AFUMVMLFSA-N
MW418.45 g/mol
LogP5.50
Rot. Bonds6

About [2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate

[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate (PubChem CID 2725533) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
PubChem CID2725533
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(/C=N/c2c(C)cc(C)cc2C)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N2O5/c1-15-11-16(2)23(17(3)12-15)25-14-18-5-10-21(22(13-18)30-4)31-24(27)19-6-8-20(9-7-19)26(28)29/h5-14H,1-4H3/b25-14+
InChIKeyKMMBKWNLFIHYEQ-AFUMVMLFSA-N
XLogP5.50
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.50
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

[2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
CID 6961191
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682
[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3645507
[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 25247246
[2-methoxy-4-[(4-nitrophenyl)iminomethyl]phenyl] cyclopropanecarboxylate
CID 23791098
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5335047
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3598745
[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate (CID 2725533) is [2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate is COc1cc(/C=N/c2c(C)cc(C)cc2C)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate?
The InChIKey is KMMBKWNLFIHYEQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-15-11-16(2)23(17(3)12-15)25-14-18-5-10-21(22(13-18)30-4)31-24(27)19-6-8-20(9-7-19)26(28)29/h5-14H,1-4H3/b25-14+.
What are the key properties of [2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate?
[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate has a molecular weight of 418.45 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 2725533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).