[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate

C23H18ClN3O7 — CID 126228361

IUPAC[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C23H18ClN3O7/c1-32-17-9-6-14(7-10-17)22(28)26-25-13-15-4-3-5-19(27(30)31)21(15)34-23(29)18-12-16(24)8-11-20(18)33-2/h3-13H,1-2H3,(H,26,28)/b25-13+
InChIKeyBXXMYNXQTRQYFD-DHRITJCHSA-N
MW483.86 g/mol
LogP4.25
Rot. Bonds8

About [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate

[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126228361) has the molecular formula C23H18ClN3O7 and a molecular weight of 483.86 g/mol. Its IUPAC name is [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
PubChem CID126228361
Molecular FormulaC23H18ClN3O7
Molecular Weight483.86 g/mol
Exact Mass483.08
IUPAC Name[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C23H18ClN3O7/c1-32-17-9-6-14(7-10-17)22(28)26-25-13-15-4-3-5-19(27(30)31)21(15)34-23(29)18-12-16(24)8-11-20(18)33-2/h3-13H,1-2H3,(H,26,28)/b25-13+
InChIKeyBXXMYNXQTRQYFD-DHRITJCHSA-N
XLogP4.25
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126233112
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate
CID 126230526
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
CID 126225784
[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
CID 126226376
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228320
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 137122813
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126233402
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3-methoxybenzoate
CID 126228886
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 4631028

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate (CID 126228361) is [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate is COc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2cc(Cl)ccc2OC)cc1.
What is the InChIKey of [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate?
The InChIKey is BXXMYNXQTRQYFD-DHRITJCHSA-N. The full InChI is InChI=1S/C23H18ClN3O7/c1-32-17-9-6-14(7-10-17)22(28)26-25-13-15-4-3-5-19(27(30)31)21(15)34-23(29)18-12-16(24)8-11-20(18)33-2/h3-13H,1-2H3,(H,26,28)/b25-13+.
What are the key properties of [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate?
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate has a molecular weight of 483.86 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126228361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).