[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C21H13Cl2N3O5 — CID 126229252

IUPAC[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(N/N=C/c1cc(Cl)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2N3O5/c22-16-5-1-13(2-6-16)20(27)25-24-12-15-11-17(23)7-10-19(15)31-21(28)14-3-8-18(9-4-14)26(29)30/h1-12H,(H,25,27)/b24-12+
InChIKeyGCOXTFLRTOHQFA-WYMPLXKRSA-N
MW458.26 g/mol
LogP4.88
Rot. Bonds6

About [4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126229252) has the molecular formula C21H13Cl2N3O5 and a molecular weight of 458.26 g/mol. Its IUPAC name is [4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID126229252
Molecular FormulaC21H13Cl2N3O5
Molecular Weight458.26 g/mol
Exact Mass457.02
IUPAC Name[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(N/N=C/c1cc(Cl)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2N3O5/c22-16-5-1-13(2-6-16)20(27)25-24-12-15-11-17(23)7-10-19(15)31-21(28)14-3-8-18(9-4-14)26(29)30/h1-12H,(H,25,27)/b24-12+
InChIKeyGCOXTFLRTOHQFA-WYMPLXKRSA-N
XLogP4.88
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.26
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-4-chlorophenyl] 4-chlorobenzoate
CID 126226465
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126256356
[4-nitro-2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225321
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
[4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126228321
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
CID 126223494

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126229252) is [4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(N/N=C/c1cc(Cl)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is GCOXTFLRTOHQFA-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H13Cl2N3O5/c22-16-5-1-13(2-6-16)20(27)25-24-12-15-11-17(23)7-10-19(15)31-21(28)14-3-8-18(9-4-14)26(29)30/h1-12H,(H,25,27)/b24-12+.
What are the key properties of [4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 458.26 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126229252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).