[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C22H16ClN3O6 — CID 6069123

IUPAC[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N/N=C\c1cccc(OC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H16ClN3O6/c23-17-6-4-16(5-7-17)22(28)32-20-3-1-2-15(12-20)13-24-25-21(27)14-31-19-10-8-18(9-11-19)26(29)30/h1-13H,14H2,(H,25,27)/b24-13-
InChIKeyHNNYLYIXXWKGIP-CFRMEGHHSA-N
MW453.84 g/mol
LogP4.00
Rot. Bonds8

About [3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 6069123) has the molecular formula C22H16ClN3O6 and a molecular weight of 453.84 g/mol. Its IUPAC name is [3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID6069123
Molecular FormulaC22H16ClN3O6
Molecular Weight453.84 g/mol
Exact Mass453.07
IUPAC Name[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N/N=C\c1cccc(OC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H16ClN3O6/c23-17-6-4-16(5-7-17)22(28)32-20-3-1-2-15(12-20)13-24-25-21(27)14-31-19-10-8-18(9-11-19)26(29)30/h1-13H,14H2,(H,25,27)/b24-13-
InChIKeyHNNYLYIXXWKGIP-CFRMEGHHSA-N
XLogP4.00
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6015502
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890
2-(4-chlorophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6870633
[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4152230
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1270719
[3-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1138454
[3-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 94842182
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6322341
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 1246236
2-(3-chlorophenoxy)-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 7039861

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 6069123) is [3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C\c1cccc(OC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is HNNYLYIXXWKGIP-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H16ClN3O6/c23-17-6-4-16(5-7-17)22(28)32-20-3-1-2-15(12-20)13-24-25-21(27)14-31-19-10-8-18(9-11-19)26(29)30/h1-13H,14H2,(H,25,27)/b24-13-.
What are the key properties of [3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 453.84 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 6069123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).