[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

C23H17Cl2N3O7 — CID 3318292

IUPAC[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(C=NNC(=O)COc2cc(Cl)ccc2Cl)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17Cl2N3O7/c1-33-21-10-14(12-26-27-22(29)13-34-20-11-16(24)5-8-18(20)25)2-9-19(21)35-23(30)15-3-6-17(7-4-15)28(31)32/h2-12H,13H2,1H3,(H,27,29)
InChIKeyARRRKAGCYTTYLP-UHFFFAOYSA-N
MW518.31 g/mol
LogP4.66
Rot. Bonds9

About [4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 3318292) has the molecular formula C23H17Cl2N3O7 and a molecular weight of 518.31 g/mol. Its IUPAC name is [4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
PubChem CID3318292
Molecular FormulaC23H17Cl2N3O7
Molecular Weight518.31 g/mol
Exact Mass517.04
IUPAC Name[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(C=NNC(=O)COc2cc(Cl)ccc2Cl)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17Cl2N3O7/c1-33-21-10-14(12-26-27-22(29)13-34-20-11-16(24)5-8-18(20)25)2-9-19(21)35-23(30)15-3-6-17(7-4-15)28(31)32/h2-12H,13H2,1H3,(H,27,29)
InChIKeyARRRKAGCYTTYLP-UHFFFAOYSA-N
XLogP4.66
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.31
LogP ≤ 54.66
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

[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 1246236
[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 25247246
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3598745
2-(2,5-dichlorophenoxy)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 19189966
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6322341
[2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6062422
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3732474
[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-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4598140
2-(2-bromo-4-chlorophenoxy)-N-[(4-chloro-3-methoxyphenyl)methylideneamino]acetamide
CID 1138563

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 3318292) is [4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is COc1cc(C=NNC(=O)COc2cc(Cl)ccc2Cl)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The InChIKey is ARRRKAGCYTTYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O7/c1-33-21-10-14(12-26-27-22(29)13-34-20-11-16(24)5-8-18(20)25)2-9-19(21)35-23(30)15-3-6-17(7-4-15)28(31)32/h2-12H,13H2,1H3,(H,27,29).
What are the key properties of [4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 518.31 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 3318292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).