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

C26H24N4O9 — CID 126228502

IUPAC[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(C)=O)cc3)cccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C26H24N4O9/c1-15(31)28-19-10-8-16(9-11-19)25(32)29-27-14-17-6-5-7-20(30(34)35)23(17)39-26(33)18-12-21(36-2)24(38-4)22(13-18)37-3/h5-14H,1-4H3,(H,28,31)(H,29,32)/b27-14+
InChIKeyCDHQMPVDKMHEPJ-MZJWZYIUSA-N
MW536.50 g/mol
LogP3.56
Rot. Bonds10

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

[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126228502) has the molecular formula C26H24N4O9 and a molecular weight of 536.50 g/mol. Its IUPAC name is [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
PubChem CID126228502
Molecular FormulaC26H24N4O9
Molecular Weight536.50 g/mol
Exact Mass536.15
IUPAC Name[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(C)=O)cc3)cccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C26H24N4O9/c1-15(31)28-19-10-8-16(9-11-19)25(32)29-27-14-17-6-5-7-20(30(34)35)23(17)39-26(33)18-12-21(36-2)24(38-4)22(13-18)37-3/h5-14H,1-4H3,(H,28,31)(H,29,32)/b27-14+
InChIKeyCDHQMPVDKMHEPJ-MZJWZYIUSA-N
XLogP3.56
TPSA167.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 53.56
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-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228320
[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-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437
[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-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126227894
[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3104580

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate (CID 126228502) is [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(C)=O)cc3)cccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is CDHQMPVDKMHEPJ-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H24N4O9/c1-15(31)28-19-10-8-16(9-11-19)25(32)29-27-14-17-6-5-7-20(30(34)35)23(17)39-26(33)18-12-21(36-2)24(38-4)22(13-18)37-3/h5-14H,1-4H3,(H,28,31)(H,29,32)/b27-14+.
What are the key properties of [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate?
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 536.50 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126228502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).