[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C23H19N3O6 — CID 1270719

IUPAC[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1cccc(OCC(=O)NN=Cc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C23H19N3O6/c1-16-3-2-4-21(13-16)31-15-22(27)25-24-14-17-5-11-20(12-6-17)32-23(28)18-7-9-19(10-8-18)26(29)30/h2-14H,15H2,1H3,(H,25,27)
InChIKeySOASEEWQCSXAEI-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.65
Rot. Bonds8

About [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 1270719) has the molecular formula C23H19N3O6 and a molecular weight of 433.42 g/mol. Its IUPAC name is [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID1270719
Molecular FormulaC23H19N3O6
Molecular Weight433.42 g/mol
Exact Mass433.13
IUPAC Name[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1cccc(OCC(=O)NN=Cc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C23H19N3O6/c1-16-3-2-4-21(13-16)31-15-22(27)25-24-14-17-5-11-20(12-6-17)32-23(28)18-7-9-19(10-8-18)26(29)30/h2-14H,15H2,1H3,(H,25,27)
InChIKeySOASEEWQCSXAEI-UHFFFAOYSA-N
XLogP3.65
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.65
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

[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4282339
[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4152230
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5063285
[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6261179
[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4984770
[4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6321684
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682
2-(3-chlorophenoxy)-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 7039861

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 1270719) is [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is Cc1cccc(OCC(=O)NN=Cc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1.
What is the InChIKey of [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is SOASEEWQCSXAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6/c1-16-3-2-4-21(13-16)31-15-22(27)25-24-14-17-5-11-20(12-6-17)32-23(28)18-7-9-19(10-8-18)26(29)30/h2-14H,15H2,1H3,(H,25,27).
What are the key properties of [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 433.42 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 1270719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).