[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate

C28H28N4O9 — CID 126228320

IUPAC[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)C(C)C)cc3)cccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C28H28N4O9/c1-16(2)26(33)30-20-11-9-17(10-12-20)27(34)31-29-15-18-7-6-8-21(32(36)37)24(18)41-28(35)19-13-22(38-3)25(40-5)23(14-19)39-4/h6-16H,1-5H3,(H,30,33)(H,31,34)/b29-15+
InChIKeyBKHSMJTZAMIZGN-WKULSOCRSA-N
MW564.55 g/mol
LogP4.20
Rot. Bonds11

About [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate

[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126228320) has the molecular formula C28H28N4O9 and a molecular weight of 564.55 g/mol. Its IUPAC name is [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
PubChem CID126228320
Molecular FormulaC28H28N4O9
Molecular Weight564.55 g/mol
Exact Mass564.19
IUPAC Name[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)C(C)C)cc3)cccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C28H28N4O9/c1-16(2)26(33)30-20-11-9-17(10-12-20)27(34)31-29-15-18-7-6-8-21(32(36)37)24(18)41-28(35)19-13-22(38-3)25(40-5)23(14-19)39-4/h6-16H,1-5H3,(H,30,33)(H,31,34)/b29-15+
InChIKeyBKHSMJTZAMIZGN-WKULSOCRSA-N
XLogP4.20
TPSA167.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126228381
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126226335
[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
CID 126226376
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6245269
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126228361
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126233112
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437
[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 4016662

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate (CID 126228320) is [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)C(C)C)cc3)cccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is BKHSMJTZAMIZGN-WKULSOCRSA-N. The full InChI is InChI=1S/C28H28N4O9/c1-16(2)26(33)30-20-11-9-17(10-12-20)27(34)31-29-15-18-7-6-8-21(32(36)37)24(18)41-28(35)19-13-22(38-3)25(40-5)23(14-19)39-4/h6-16H,1-5H3,(H,30,33)(H,31,34)/b29-15+.
What are the key properties of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate?
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 564.55 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126228320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).