[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C22H17N3O6 — CID 1100671

IUPAC[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCOc1ccc(C(=O)NN=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17N3O6/c1-30-19-12-8-15(9-13-19)21(26)24-23-14-17-4-2-3-5-20(17)31-22(27)16-6-10-18(11-7-16)25(28)29/h2-14H,1H3,(H,24,26)
InChIKeyLTICETUPHXMUAE-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.59
Rot. Bonds7

About [2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 1100671) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is [2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID1100671
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCOc1ccc(C(=O)NN=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17N3O6/c1-30-19-12-8-15(9-13-19)21(26)24-23-14-17-4-2-3-5-20(17)31-22(27)16-6-10-18(11-7-16)25(28)29/h2-14H,1H3,(H,24,26)
InChIKeyLTICETUPHXMUAE-UHFFFAOYSA-N
XLogP3.59
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.59
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
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
CID 126230398
[4-bromo-2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126228500
[2-[[[3-[2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4604297
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6261751
[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3647366
[2-[(Z)-[[9-[(2Z)-2-[[2-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-9-oxononanoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6019219
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
[2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6874154

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 1100671) is [2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is COc1ccc(C(=O)NN=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is LTICETUPHXMUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-30-19-12-8-15(9-13-19)21(26)24-23-14-17-4-2-3-5-20(17)31-22(27)16-6-10-18(11-7-16)25(28)29/h2-14H,1H3,(H,24,26).
What are the key properties of [2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 419.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 1100671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).