[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate

C26H17ClN4O7 — CID 126223494

IUPAC[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1OC(=O)c1ccco1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H17ClN4O7/c27-19-7-3-16(4-8-19)24(32)29-20-9-5-17(6-10-20)25(33)30-28-15-18-14-21(31(35)36)11-12-22(18)38-26(34)23-2-1-13-37-23/h1-15H,(H,29,32)(H,30,33)/b28-15+
InChIKeyBCWJCCJICHLSOE-RWPZCVJISA-N
MW532.90 g/mol
LogP5.08
Rot. Bonds8

About [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate

[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate (PubChem CID 126223494) has the molecular formula C26H17ClN4O7 and a molecular weight of 532.90 g/mol. Its IUPAC name is [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
PubChem CID126223494
Molecular FormulaC26H17ClN4O7
Molecular Weight532.90 g/mol
Exact Mass532.08
IUPAC Name[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1OC(=O)c1ccco1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H17ClN4O7/c27-19-7-3-16(4-8-19)24(32)29-20-9-5-17(6-10-20)25(33)30-28-15-18-14-21(31(35)36)11-12-22(18)38-26(34)23-2-1-13-37-23/h1-15H,(H,29,32)(H,30,33)/b28-15+
InChIKeyBCWJCCJICHLSOE-RWPZCVJISA-N
XLogP5.08
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 55.08
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-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate
CID 126228378
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
CID 126226562
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126230030
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
[4-nitro-2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126231119
[4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224283
[4-nitro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126225064
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate?
The IUPAC name of [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate (CID 126223494) is [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate.
What is the SMILES notation for [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate?
The canonical SMILES for [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OC(=O)c1ccco1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate?
The InChIKey is BCWJCCJICHLSOE-RWPZCVJISA-N. The full InChI is InChI=1S/C26H17ClN4O7/c27-19-7-3-16(4-8-19)24(32)29-20-9-5-17(6-10-20)25(33)30-28-15-18-14-21(31(35)36)11-12-22(18)38-26(34)23-2-1-13-37-23/h1-15H,(H,29,32)(H,30,33)/b28-15+.
What are the key properties of [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate?
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate has a molecular weight of 532.90 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate is sourced from PubChem (CID 126223494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).