[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate

C24H21N3O7 — CID 41031518

IUPAC[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H21N3O7/c1-16-8-10-20(19(12-16)27(30)31)33-15-23(28)26-25-14-17-9-11-21(22(13-17)32-2)34-24(29)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,26,28)/b25-14-
InChIKeyLPESJZFJLDZXFJ-QFEZKATASA-N
MW463.45 g/mol
LogP3.66
Rot. Bonds9

About [2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate

[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 41031518) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID41031518
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Name[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H21N3O7/c1-16-8-10-20(19(12-16)27(30)31)33-15-23(28)26-25-14-17-9-11-21(22(13-17)32-2)34-24(29)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,26,28)/b25-14-
InChIKeyLPESJZFJLDZXFJ-QFEZKATASA-N
XLogP3.66
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 ≤ 53.66
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-[(Z)-(3-iodo-4-methoxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 41301188
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682
[2-methoxy-4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5446905
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3427707
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3778138
[2-methoxy-4-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6003509
2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 41031515
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 5339776
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 19165668
[2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4598140
[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
[2-methoxy-4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4112044

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 41031518) is [2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is COc1cc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is LPESJZFJLDZXFJ-QFEZKATASA-N. The full InChI is InChI=1S/C24H21N3O7/c1-16-8-10-20(19(12-16)27(30)31)33-15-23(28)26-25-14-17-9-11-21(22(13-17)32-2)34-24(29)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,26,28)/b25-14-.
What are the key properties of [2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 463.45 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 41031518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).