[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

C23H18ClN3O7 — CID 1246236

IUPAC[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(C=NNC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18ClN3O7/c1-32-21-11-15(13-25-26-22(28)14-33-19-4-2-3-17(24)12-19)5-10-20(21)34-23(29)16-6-8-18(9-7-16)27(30)31/h2-13H,14H2,1H3,(H,26,28)
InChIKeyCLJILDSGYGRQDD-UHFFFAOYSA-N
MW483.86 g/mol
LogP4.01
Rot. Bonds9

About [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 1246236) has the molecular formula C23H18ClN3O7 and a molecular weight of 483.86 g/mol. Its IUPAC name is [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
PubChem CID1246236
Molecular FormulaC23H18ClN3O7
Molecular Weight483.86 g/mol
Exact Mass483.08
IUPAC Name[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(C=NNC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18ClN3O7/c1-32-21-11-15(13-25-26-22(28)14-33-19-4-2-3-17(24)12-19)5-10-20(21)34-23(29)16-6-8-18(9-7-16)27(30)31/h2-13H,14H2,1H3,(H,26,28)
InChIKeyCLJILDSGYGRQDD-UHFFFAOYSA-N
XLogP4.01
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.86
LogP ≤ 54.01
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-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6322341
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3598745
[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 3318292
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682
2-(3-chlorophenoxy)-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 7039258
2-(3-chlorophenoxy)-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 7039861
2-(3-chlorophenoxy)-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 19165680
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3732474
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 4600764
[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 25247246
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 71952291

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 1246236) is [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is COc1cc(C=NNC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The InChIKey is CLJILDSGYGRQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O7/c1-32-21-11-15(13-25-26-22(28)14-33-19-4-2-3-17(24)12-19)5-10-20(21)34-23(29)16-6-8-18(9-7-16)27(30)31/h2-13H,14H2,1H3,(H,26,28).
What are the key properties of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 483.86 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 1246236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).