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

C22H16ClN3O6 — CID 1246148

IUPAC[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(COc1cccc(Cl)c1)NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H16ClN3O6/c23-17-4-2-5-19(12-17)31-14-21(27)25-24-13-15-3-1-6-20(11-15)32-22(28)16-7-9-18(10-8-16)26(29)30/h1-13H,14H2,(H,25,27)
InChIKeyLKUHCNMKQPFRKN-UHFFFAOYSA-N
MW453.84 g/mol
LogP4.00
Rot. Bonds8

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

[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 1246148) has the molecular formula C22H16ClN3O6 and a molecular weight of 453.84 g/mol. Its IUPAC name is [3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID1246148
Molecular FormulaC22H16ClN3O6
Molecular Weight453.84 g/mol
Exact Mass453.07
IUPAC Name[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(COc1cccc(Cl)c1)NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H16ClN3O6/c23-17-4-2-5-19(12-17)31-14-21(27)25-24-13-15-3-1-6-20(11-15)32-22(28)16-7-9-18(10-8-16)26(29)30/h1-13H,14H2,(H,25,27)
InChIKeyLKUHCNMKQPFRKN-UHFFFAOYSA-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-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
2-(3-chlorophenoxy)-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 7039861
[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
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890
[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-[(E)-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 94842182
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4043604
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 96881501
[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6015502

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 1246148) is [3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(COc1cccc(Cl)c1)NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is LKUHCNMKQPFRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O6/c23-17-4-2-5-19(12-17)31-14-21(27)25-24-13-15-3-1-6-20(11-15)32-22(28)16-7-9-18(10-8-16)26(29)30/h1-13H,14H2,(H,25,27).
What are the key properties of [3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate 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-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 1246148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).