[2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C23H17Cl2N3O7 — CID 4598140

IUPAC[2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)COc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17Cl2N3O7/c1-33-21-10-14(6-9-20(21)35-23(30)16-8-7-15(24)11-17(16)25)12-26-27-22(29)13-34-19-5-3-2-4-18(19)28(31)32/h2-12H,13H2,1H3,(H,27,29)
InChIKeyAQVZVHSXDRPESQ-UHFFFAOYSA-N
MW518.31 g/mol
LogP4.66
Rot. Bonds9

About [2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 4598140) has the molecular formula C23H17Cl2N3O7 and a molecular weight of 518.31 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID4598140
Molecular FormulaC23H17Cl2N3O7
Molecular Weight518.31 g/mol
Exact Mass517.04
IUPAC Name[2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)COc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17Cl2N3O7/c1-33-21-10-14(6-9-20(21)35-23(30)16-8-7-15(24)11-17(16)25)12-26-27-22(29)13-34-19-5-3-2-4-18(19)28(31)32/h2-12H,13H2,1H3,(H,27,29)
InChIKeyAQVZVHSXDRPESQ-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

[2-methoxy-4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5446905
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1138089
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3732474
[2-ethoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6116772
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 5339776
[4-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6177687
[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 3318292
[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 41031518
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136773662
2-(2-nitrophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5457712
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6899811
N-[(2,4-dichlorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1381839

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 4598140) is [2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is COc1cc(C=NNC(=O)COc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is AQVZVHSXDRPESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O7/c1-33-21-10-14(6-9-20(21)35-23(30)16-8-7-15(24)11-17(16)25)12-26-27-22(29)13-34-19-5-3-2-4-18(19)28(31)32/h2-12H,13H2,1H3,(H,27,29).
What are the key properties of [2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate 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 [2-methoxy-4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4598140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).