[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate

C30H24N4O7 — CID 126226376

IUPAC[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)c4ccc(C)cc4)cc3)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C30H24N4O7/c1-19-6-8-20(9-7-19)28(35)32-24-14-10-21(11-15-24)29(36)33-31-18-23-4-3-5-26(34(38)39)27(23)41-30(37)22-12-16-25(40-2)17-13-22/h3-18H,1-2H3,(H,32,35)(H,33,36)/b31-18+
InChIKeyYZCBFJMGPXMNFQ-FDAWAROLSA-N
MW552.54 g/mol
LogP5.15
Rot. Bonds9

About [2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate

[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate (PubChem CID 126226376) has the molecular formula C30H24N4O7 and a molecular weight of 552.54 g/mol. Its IUPAC name is [2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
PubChem CID126226376
Molecular FormulaC30H24N4O7
Molecular Weight552.54 g/mol
Exact Mass552.16
IUPAC Name[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)c4ccc(C)cc4)cc3)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C30H24N4O7/c1-19-6-8-20(9-7-19)28(35)32-24-14-10-21(11-15-24)29(36)33-31-18-23-4-3-5-26(34(38)39)27(23)41-30(37)22-12-16-25(40-2)17-13-22/h3-18H,1-2H3,(H,32,35)(H,33,36)/b31-18+
InChIKeyYZCBFJMGPXMNFQ-FDAWAROLSA-N
XLogP5.15
TPSA149.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
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-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126228381
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126225684
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126228361
[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 4016662
[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)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126226335
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
CID 126226562

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate?
The IUPAC name of [2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate (CID 126226376) is [2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)c4ccc(C)cc4)cc3)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate?
The InChIKey is YZCBFJMGPXMNFQ-FDAWAROLSA-N. The full InChI is InChI=1S/C30H24N4O7/c1-19-6-8-20(9-7-19)28(35)32-24-14-10-21(11-15-24)29(36)33-31-18-23-4-3-5-26(34(38)39)27(23)41-30(37)22-12-16-25(40-2)17-13-22/h3-18H,1-2H3,(H,32,35)(H,33,36)/b31-18+.
What are the key properties of [2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate?
[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate has a molecular weight of 552.54 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate is sourced from PubChem (CID 126226376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).