[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate

C26H22N4O8 — CID 126228898

IUPAC[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2OC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H22N4O8/c1-15(2)24(31)28-19-6-3-16(4-7-19)25(32)29-27-13-18-11-20(30(34)35)8-10-21(18)38-26(33)17-5-9-22-23(12-17)37-14-36-22/h3-13,15H,14H2,1-2H3,(H,28,31)(H,29,32)/b27-13+
InChIKeyDHHIAGDCKAZHTG-UVHMKAGCSA-N
MW518.48 g/mol
LogP3.90
Rot. Bonds8

About [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate

[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126228898) has the molecular formula C26H22N4O8 and a molecular weight of 518.48 g/mol. Its IUPAC name is [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID126228898
Molecular FormulaC26H22N4O8
Molecular Weight518.48 g/mol
Exact Mass518.14
IUPAC Name[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2OC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H22N4O8/c1-15(2)24(31)28-19-6-3-16(4-7-19)25(32)29-27-13-18-11-20(30(34)35)8-10-21(18)38-26(33)17-5-9-22-23(12-17)37-14-36-22/h3-13,15H,14H2,1-2H3,(H,28,31)(H,29,32)/b27-13+
InChIKeyDHHIAGDCKAZHTG-UVHMKAGCSA-N
XLogP3.90
TPSA158.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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] 4-methylbenzoate
CID 126225967
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126229604
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate
CID 126226492
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate
CID 126228378
[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 4016662
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6896250
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
CID 126230398
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate
CID 126224302
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate (CID 126228898) is [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate is CC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2OC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is DHHIAGDCKAZHTG-UVHMKAGCSA-N. The full InChI is InChI=1S/C26H22N4O8/c1-15(2)24(31)28-19-6-3-16(4-7-19)25(32)29-27-13-18-11-20(30(34)35)8-10-21(18)38-26(33)17-5-9-22-23(12-17)37-14-36-22/h3-13,15H,14H2,1-2H3,(H,28,31)(H,29,32)/b27-13+.
What are the key properties of [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate?
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 518.48 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126228898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).