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

C30H24ClN7O3 — CID 6138779

IUPAC[4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C30H24ClN7O3/c1-40-26-18-20(16-17-25(26)41-27(39)23-14-8-9-15-24(23)31)19-32-38-30-36-28(33-21-10-4-2-5-11-21)35-29(37-30)34-22-12-6-3-7-13-22/h2-19H,1H3,(H3,33,34,35,36,37,38)/b32-19-
InChIKeyRSBQEQNDDWYBIJ-MZFJOGFUSA-N
MW566.02 g/mol
LogP6.69
Rot. Bonds10

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

[4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (PubChem CID 6138779) has the molecular formula C30H24ClN7O3 and a molecular weight of 566.02 g/mol. Its IUPAC name is [4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
PubChem CID6138779
Molecular FormulaC30H24ClN7O3
Molecular Weight566.02 g/mol
Exact Mass565.16
IUPAC Name[4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C30H24ClN7O3/c1-40-26-18-20(16-17-25(26)41-27(39)23-14-8-9-15-24(23)31)19-32-38-30-36-28(33-21-10-4-2-5-11-21)35-29(37-30)34-22-12-6-3-7-13-22/h2-19H,1H3,(H3,33,34,35,36,37,38)/b32-19-
InChIKeyRSBQEQNDDWYBIJ-MZFJOGFUSA-N
XLogP6.69
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.02
LogP ≤ 56.69
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-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 50870157
[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 5218934
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
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4292329
[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6908577
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 135784996
[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3670411
[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3779097
[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 110340983
[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate
CID 3099495

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (CID 6138779) is [4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is COc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The InChIKey is RSBQEQNDDWYBIJ-MZFJOGFUSA-N. The full InChI is InChI=1S/C30H24ClN7O3/c1-40-26-18-20(16-17-25(26)41-27(39)23-14-8-9-15-24(23)31)19-32-38-30-36-28(33-21-10-4-2-5-11-21)35-29(37-30)34-22-12-6-3-7-13-22/h2-19H,1H3,(H3,33,34,35,36,37,38)/b32-19-.
What are the key properties of [4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
[4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 566.02 g/mol, XLogP of 6.69, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 6138779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).