[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate

C22H16ClN3O6 — CID 126223684

IUPAC[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
SMILESCOc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClN3O6/c1-31-19-9-4-14(5-10-19)21(27)25-24-13-16-12-18(26(29)30)8-11-20(16)32-22(28)15-2-6-17(23)7-3-15/h2-13H,1H3,(H,25,27)/b24-13+
InChIKeyCLANSWQCXVXDME-ZMOGYAJESA-N
MW453.84 g/mol
LogP4.24
Rot. Bonds7

About [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate

[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate (PubChem CID 126223684) has the molecular formula C22H16ClN3O6 and a molecular weight of 453.84 g/mol. Its IUPAC name is [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
PubChem CID126223684
Molecular FormulaC22H16ClN3O6
Molecular Weight453.84 g/mol
Exact Mass453.07
IUPAC Name[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
SMILESCOc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClN3O6/c1-31-19-9-4-14(5-10-19)21(27)25-24-13-16-12-18(26(29)30)8-11-20(16)32-22(28)15-2-6-17(23)7-3-15/h2-13H,1H3,(H,25,27)/b24-13+
InChIKeyCLANSWQCXVXDME-ZMOGYAJESA-N
XLogP4.24
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxybenzoate
CID 126233873
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
CID 126230398
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386
[3-(4-chlorobenzoyl)oxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4646056
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126229604
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126233950
[4-bromo-2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126228500
[4-nitro-2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225321

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate?
The IUPAC name of [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate (CID 126223684) is [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate is COc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate?
The InChIKey is CLANSWQCXVXDME-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H16ClN3O6/c1-31-19-9-4-14(5-10-19)21(27)25-24-13-16-12-18(26(29)30)8-11-20(16)32-22(28)15-2-6-17(23)7-3-15/h2-13H,1H3,(H,25,27)/b24-13+.
What are the key properties of [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate?
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate has a molecular weight of 453.84 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate is sourced from PubChem (CID 126223684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).