[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

C30H23ClN4O7 — CID 126232530

IUPAC[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H23ClN4O7/c1-2-41-27-16-19(10-15-26(27)42-30(38)20-11-13-23(14-12-20)35(39)40)18-32-34-28(36)21-6-5-7-22(17-21)33-29(37)24-8-3-4-9-25(24)31/h3-18H,2H2,1H3,(H,33,37)(H,34,36)
InChIKeyVCJQNSKRJIOOIP-UHFFFAOYSA-N
MW586.99 g/mol
LogP5.88
Rot. Bonds10

About [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (PubChem CID 126232530) has the molecular formula C30H23ClN4O7 and a molecular weight of 586.99 g/mol. Its IUPAC name is [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
PubChem CID126232530
Molecular FormulaC30H23ClN4O7
Molecular Weight586.99 g/mol
Exact Mass586.13
IUPAC Name[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
SMILESCCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H23ClN4O7/c1-2-41-27-16-19(10-15-26(27)42-30(38)20-11-13-23(14-12-20)35(39)40)18-32-34-28(36)21-6-5-7-22(17-21)33-29(37)24-8-3-4-9-25(24)31/h3-18H,2H2,1H3,(H,33,37)(H,34,36)
InChIKeyVCJQNSKRJIOOIP-UHFFFAOYSA-N
XLogP5.88
TPSA149.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.99
LogP ≤ 55.88
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

[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231239
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126233458
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126001905
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 126230724
[4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126228073
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126225553
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126233478
[4-[(Z)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540117
[2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 4196022
[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6300880
[2-ethoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6033791

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (CID 126232530) is [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The InChIKey is VCJQNSKRJIOOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN4O7/c1-2-41-27-16-19(10-15-26(27)42-30(38)20-11-13-23(14-12-20)35(39)40)18-32-34-28(36)21-6-5-7-22(17-21)33-29(37)24-8-3-4-9-25(24)31/h3-18H,2H2,1H3,(H,33,37)(H,34,36).
What are the key properties of [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate has a molecular weight of 586.99 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 126232530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).