[4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate

C32H27ClN4O10 — CID 126231119

IUPAC[4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C32H27ClN4O10/c1-43-26-11-7-21(33)16-24(26)32(40)47-25-12-10-23(37(41)42)13-20(25)17-34-36-31(39)18-5-8-22(9-6-18)35-30(38)19-14-27(44-2)29(46-4)28(15-19)45-3/h5-17H,1-4H3,(H,35,38)(H,36,39)/b34-17+
InChIKeyNSHMZIOQFXEKPI-KVAAJVFYSA-N
MW663.04 g/mol
LogP5.52
Rot. Bonds12

About [4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate

[4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126231119) has the molecular formula C32H27ClN4O10 and a molecular weight of 663.04 g/mol. Its IUPAC name is [4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
PubChem CID126231119
Molecular FormulaC32H27ClN4O10
Molecular Weight663.04 g/mol
Exact Mass662.14
IUPAC Name[4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C32H27ClN4O10/c1-43-26-11-7-21(33)16-24(26)32(40)47-25-12-10-23(37(41)42)13-20(25)17-34-36-31(39)18-5-8-22(9-6-18)35-30(38)19-14-27(44-2)29(46-4)28(15-19)45-3/h5-17H,1-4H3,(H,35,38)(H,36,39)/b34-17+
InChIKeyNSHMZIOQFXEKPI-KVAAJVFYSA-N
XLogP5.52
TPSA176.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.04
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126229604
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173
[4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126225064
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate
CID 126226492
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126233112
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
CID 126223494
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
CID 126225967
5-chloro-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 4134120

Frequently Asked Questions

What is the IUPAC name of [4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (CID 126231119) is [4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of [4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?
The InChIKey is NSHMZIOQFXEKPI-KVAAJVFYSA-N. The full InChI is InChI=1S/C32H27ClN4O10/c1-43-26-11-7-21(33)16-24(26)32(40)47-25-12-10-23(37(41)42)13-20(25)17-34-36-31(39)18-5-8-22(9-6-18)35-30(38)19-14-27(44-2)29(46-4)28(15-19)45-3/h5-17H,1-4H3,(H,35,38)(H,36,39)/b34-17+.
What are the key properties of [4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?
[4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate has a molecular weight of 663.04 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126231119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).