[2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate

C24H21N3O7 — CID 71950464

IUPAC[2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1c(OC(C)=O)ccc(C=NNC(=O)COc2ccc(-c3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O7/c1-16(28)34-21-13-10-19(23(27(30)31)24(21)32-2)14-25-26-22(29)15-33-20-11-8-18(9-12-20)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,26,29)
InChIKeyCUNQGXWVURJKFX-UHFFFAOYSA-N
MW463.45 g/mol
LogP3.72
Rot. Bonds9

About [2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate

[2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 71950464) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is [2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID71950464
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Name[2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1c(OC(C)=O)ccc(C=NNC(=O)COc2ccc(-c3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O7/c1-16(28)34-21-13-10-19(23(27(30)31)24(21)32-2)14-25-26-22(29)15-33-20-11-8-18(9-12-20)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,26,29)
InChIKeyCUNQGXWVURJKFX-UHFFFAOYSA-N
XLogP3.72
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
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

N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590228
N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5432415
[2-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 5410556
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590226
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 6002004
2-(4-methoxyphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6870627
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590230
[2-methoxy-4-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6003509
[4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate
CID 4570521
[2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate
CID 1243771
2-anilino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
CID 136713274
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 19165668

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate (CID 71950464) is [2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate is COc1c(OC(C)=O)ccc(C=NNC(=O)COc2ccc(-c3ccccc3)cc2)c1[N+](=O)[O-].
What is the InChIKey of [2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is CUNQGXWVURJKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7/c1-16(28)34-21-13-10-19(23(27(30)31)24(21)32-2)14-25-26-22(29)15-33-20-11-8-18(9-12-20)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,26,29).
What are the key properties of [2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate?
[2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 463.45 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 71950464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).