[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

C31H27N7O3 — CID 50870157

IUPAC[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C31H27N7O3/c1-21-13-16-23(17-14-21)28(39)41-26-18-15-22(19-27(26)40-2)20-32-38-31-36-29(33-24-9-5-3-6-10-24)35-30(37-31)34-25-11-7-4-8-12-25/h3-20H,1-2H3,(H3,33,34,35,36,37,38)/b32-20+
InChIKeyXWCKKTSUBLHFQM-UZWMFBFFSA-N
MW545.60 g/mol
LogP6.34
Rot. Bonds10

About [4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 50870157) has the molecular formula C31H27N7O3 and a molecular weight of 545.60 g/mol. Its IUPAC name is [4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
PubChem CID50870157
Molecular FormulaC31H27N7O3
Molecular Weight545.60 g/mol
Exact Mass545.22
IUPAC Name[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C31H27N7O3/c1-21-13-16-23(17-14-21)28(39)41-26-18-15-22(19-27(26)40-2)20-32-38-31-36-29(33-24-9-5-3-6-10-24)35-30(37-31)34-25-11-7-4-8-12-25/h3-20H,1-2H3,(H3,33,34,35,36,37,38)/b32-20+
InChIKeyXWCKKTSUBLHFQM-UZWMFBFFSA-N
XLogP6.34
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 5218934
[2-methoxy-4-[[(4-methylphenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110840980
[4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6138779
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 51060495
[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 110340983
4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135489944
4-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 2861744
[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] naphthalene-2-carboxylate
CID 20982245
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
[2-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1002031
[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4248850

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (CID 50870157) is [4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The InChIKey is XWCKKTSUBLHFQM-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H27N7O3/c1-21-13-16-23(17-14-21)28(39)41-26-18-15-22(19-27(26)40-2)20-32-38-31-36-29(33-24-9-5-3-6-10-24)35-30(37-31)34-25-11-7-4-8-12-25/h3-20H,1-2H3,(H3,33,34,35,36,37,38)/b32-20+.
What are the key properties of [4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 545.60 g/mol, XLogP of 6.34, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 50870157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).