[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate

C26H24N4O6 — CID 126225967

IUPAC[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C26H24N4O6/c1-16(2)24(31)28-21-10-8-18(9-11-21)25(32)29-27-15-20-14-22(30(34)35)12-13-23(20)36-26(33)19-6-4-17(3)5-7-19/h4-16H,1-3H3,(H,28,31)(H,29,32)/b27-15+
InChIKeyURRLOAVOMLIUFR-JFLMPSFJSA-N
MW488.50 g/mol
LogP4.48
Rot. Bonds8

About [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate

[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate (PubChem CID 126225967) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
PubChem CID126225967
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Name[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C26H24N4O6/c1-16(2)24(31)28-21-10-8-18(9-11-21)25(32)29-27-15-20-14-22(30(34)35)12-13-23(20)36-26(33)19-6-4-17(3)5-7-19/h4-16H,1-3H3,(H,28,31)(H,29,32)/b27-15+
InChIKeyURRLOAVOMLIUFR-JFLMPSFJSA-N
XLogP4.48
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 126228898
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
CID 126232899
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate
CID 126228378
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate?
The IUPAC name of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate (CID 126225967) is [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate?
The canonical SMILES for [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1.
What is the InChIKey of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate?
The InChIKey is URRLOAVOMLIUFR-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-16(2)24(31)28-21-10-8-18(9-11-21)25(32)29-27-15-20-14-22(30(34)35)12-13-23(20)36-26(33)19-6-4-17(3)5-7-19/h4-16H,1-3H3,(H,28,31)(H,29,32)/b27-15+.
What are the key properties of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate?
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate has a molecular weight of 488.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate is sourced from PubChem (CID 126225967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).