[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

C30H24N4O7 — CID 126001905

IUPAC[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H24N4O7/c1-2-40-27-18-20(12-17-26(27)41-30(37)22-13-15-23(16-14-22)34(38)39)19-31-33-29(36)24-10-6-7-11-25(24)32-28(35)21-8-4-3-5-9-21/h3-19H,2H2,1H3,(H,32,35)(H,33,36)/b31-19-
InChIKeyBHVYZWBAUZXATM-DXJNIWACSA-N
MW552.54 g/mol
LogP5.23
Rot. Bonds10

About [4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (PubChem CID 126001905) has the molecular formula C30H24N4O7 and a molecular weight of 552.54 g/mol. Its IUPAC name is [4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
PubChem CID126001905
Molecular FormulaC30H24N4O7
Molecular Weight552.54 g/mol
Exact Mass552.16
IUPAC Name[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H24N4O7/c1-2-40-27-18-20(12-17-26(27)41-30(37)22-13-15-23(16-14-22)34(38)39)19-31-33-29(36)24-10-6-7-11-25(24)32-28(35)21-8-4-3-5-9-21/h3-19H,2H2,1H3,(H,32,35)(H,33,36)/b31-19-
InChIKeyBHVYZWBAUZXATM-DXJNIWACSA-N
XLogP5.23
TPSA149.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.23
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

[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540113
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126232530
[2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126010393
[4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
CID 126002498
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126007684
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 126003202
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126002403
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4120449
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 3513303
[4-[(Z)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540117

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (CID 126001905) is [4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is CCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The InChIKey is BHVYZWBAUZXATM-DXJNIWACSA-N. The full InChI is InChI=1S/C30H24N4O7/c1-2-40-27-18-20(12-17-26(27)41-30(37)22-13-15-23(16-14-22)34(38)39)19-31-33-29(36)24-10-6-7-11-25(24)32-28(35)21-8-4-3-5-9-21/h3-19H,2H2,1H3,(H,32,35)(H,33,36)/b31-19-.
What are the key properties of [4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate has a molecular weight of 552.54 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 126001905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).