[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C22H14Cl4N2O4 — CID 45054818

IUPAC[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H14Cl4N2O4/c23-14-4-6-17(18(25)9-14)22(30)32-16-3-1-2-13(8-16)11-27-28-21(29)12-31-20-7-5-15(24)10-19(20)26/h1-11H,12H2,(H,28,29)/b27-11+
InChIKeyFPSFTMVJDAPLNB-LUOAPIJWSA-N
MW512.18 g/mol
LogP6.05
Rot. Bonds7

About [3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 45054818) has the molecular formula C22H14Cl4N2O4 and a molecular weight of 512.18 g/mol. Its IUPAC name is [3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID45054818
Molecular FormulaC22H14Cl4N2O4
Molecular Weight512.18 g/mol
Exact Mass509.97
IUPAC Name[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H14Cl4N2O4/c23-14-4-6-17(18(25)9-14)22(30)32-16-3-1-2-13(8-16)11-27-28-21(29)12-31-20-7-5-15(24)10-19(20)26/h1-11H,12H2,(H,28,29)/b27-11+
InChIKeyFPSFTMVJDAPLNB-LUOAPIJWSA-N
XLogP6.05
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.18
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6174146
[3-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 51060284
2-(2,4-dichlorophenoxy)-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 6870038
N-[(E)-benzylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6870666
2-(2,4-dichlorophenoxy)-N-[(3-methylphenyl)methylideneamino]acetamide
CID 831066
[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054768
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3649367
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4101805
2-(2,4-dichlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924400
[3-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3785640
[3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3778082
[3-benzoyloxy-4-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6265022

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 45054818) is [3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is FPSFTMVJDAPLNB-LUOAPIJWSA-N. The full InChI is InChI=1S/C22H14Cl4N2O4/c23-14-4-6-17(18(25)9-14)22(30)32-16-3-1-2-13(8-16)11-27-28-21(29)12-31-20-7-5-15(24)10-19(20)26/h1-11H,12H2,(H,28,29)/b27-11+.
What are the key properties of [3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 512.18 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 45054818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).