[4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate

C41H30N6O8 — CID 56696784

IUPAC[4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(Cc2ccc(OC(=O)c3ccccc3)c(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C41H30N6O8/c48-40(30-7-3-1-4-8-30)54-38-21-11-28(24-32(38)26-42-44-34-13-17-36(18-14-34)46(50)51)23-29-12-22-39(55-41(49)31-9-5-2-6-10-31)33(25-29)27-43-45-35-15-19-37(20-16-35)47(52)53/h1-22,24-27,44-45H,23H2/b42-26+,43-27+
InChIKeyZZCDEBNLWBESAU-RFCNWNEUSA-N
MW734.73 g/mol
LogP8.42
Rot. Bonds14

About [4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate

[4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 56696784) has the molecular formula C41H30N6O8 and a molecular weight of 734.73 g/mol. Its IUPAC name is [4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID56696784
Molecular FormulaC41H30N6O8
Molecular Weight734.73 g/mol
Exact Mass734.21
IUPAC Name[4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(Cc2ccc(OC(=O)c3ccccc3)c(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C41H30N6O8/c48-40(30-7-3-1-4-8-30)54-38-21-11-28(24-32(38)26-42-44-34-13-17-36(18-14-34)46(50)51)23-29-12-22-39(55-41(49)31-9-5-2-6-10-31)33(25-29)27-43-45-35-15-19-37(20-16-35)47(52)53/h1-22,24-27,44-45H,23H2/b42-26+,43-27+
InChIKeyZZCDEBNLWBESAU-RFCNWNEUSA-N
XLogP8.42
TPSA187.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.73
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze [4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 171978695
[2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate
CID 3627330
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate
CID 126229343
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
[2-[(2Z)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] benzoate
CID 6269804
2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 13082265
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 6241136
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126007684
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
CID 126230398
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
CID 126232899
bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
CID 6522591

Frequently Asked Questions

What is the IUPAC name of [4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate (CID 56696784) is [4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate is O=C(Oc1ccc(Cc2ccc(OC(=O)c3ccccc3)c(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is ZZCDEBNLWBESAU-RFCNWNEUSA-N. The full InChI is InChI=1S/C41H30N6O8/c48-40(30-7-3-1-4-8-30)54-38-21-11-28(24-32(38)26-42-44-34-13-17-36(18-14-34)46(50)51)23-29-12-22-39(55-41(49)31-9-5-2-6-10-31)33(25-29)27-43-45-35-15-19-37(20-16-35)47(52)53/h1-22,24-27,44-45H,23H2/b42-26+,43-27+.
What are the key properties of [4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate?
[4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 734.73 g/mol, XLogP of 8.42, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 56696784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).