[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate

C31H24N4O9 — CID 126226492

IUPAC[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1OC(C)=O
InChIInChI=1S/C31H24N4O9/c1-19(36)43-27-14-10-22(17-28(27)42-2)31(39)44-26-15-13-25(35(40)41)16-23(26)18-32-34-30(38)21-8-11-24(12-9-21)33-29(37)20-6-4-3-5-7-20/h3-18H,1-2H3,(H,33,37)(H,34,38)/b32-18+
InChIKeyWJVOMVVJGBRKAN-KCSSXMTESA-N
MW596.55 g/mol
LogP4.76
Rot. Bonds10

About [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate

[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126226492) has the molecular formula C31H24N4O9 and a molecular weight of 596.55 g/mol. Its IUPAC name is [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate
PubChem CID126226492
Molecular FormulaC31H24N4O9
Molecular Weight596.55 g/mol
Exact Mass596.15
IUPAC Name[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1OC(C)=O
InChIInChI=1S/C31H24N4O9/c1-19(36)43-27-14-10-22(17-28(27)42-2)31(39)44-26-15-13-25(35(40)41)16-23(26)18-32-34-30(38)21-8-11-24(12-9-21)33-29(37)20-6-4-3-5-7-20/h3-18H,1-2H3,(H,33,37)(H,34,38)/b32-18+
InChIKeyWJVOMVVJGBRKAN-KCSSXMTESA-N
XLogP4.76
TPSA175.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.55
LogP ≤ 54.76
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-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate
CID 126225727
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
CID 126230398
[4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126228073
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
[4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126231119
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126230177
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386
[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-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126233896

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate?
The IUPAC name of [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate (CID 126226492) is [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate.
What is the SMILES notation for [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate?
The canonical SMILES for [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1OC(C)=O.
What is the InChIKey of [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate?
The InChIKey is WJVOMVVJGBRKAN-KCSSXMTESA-N. The full InChI is InChI=1S/C31H24N4O9/c1-19(36)43-27-14-10-22(17-28(27)42-2)31(39)44-26-15-13-25(35(40)41)16-23(26)18-32-34-30(38)21-8-11-24(12-9-21)33-29(37)20-6-4-3-5-7-20/h3-18H,1-2H3,(H,33,37)(H,34,38)/b32-18+.
What are the key properties of [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate?
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 596.55 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126226492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).