[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

C24H20IN3O5 — CID 4674193

IUPAC[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESCCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccccc3I)cc2)cc1
InChIInChI=1S/C24H20IN3O5/c1-2-32-18-13-9-17(10-14-18)27-22(29)23(30)28-26-15-16-7-11-19(12-8-16)33-24(31)20-5-3-4-6-21(20)25/h3-15H,2H2,1H3,(H,27,29)(H,28,30)
InChIKeyKFLAXEHCPHKCQN-UHFFFAOYSA-N
MW557.34 g/mol
LogP4.00
Rot. Bonds7

About [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 4674193) has the molecular formula C24H20IN3O5 and a molecular weight of 557.34 g/mol. Its IUPAC name is [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
PubChem CID4674193
Molecular FormulaC24H20IN3O5
Molecular Weight557.34 g/mol
Exact Mass557.04
IUPAC Name[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESCCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccccc3I)cc2)cc1
InChIInChI=1S/C24H20IN3O5/c1-2-32-18-13-9-17(10-14-18)27-22(29)23(30)28-26-15-16-7-11-19(12-8-16)33-24(31)20-5-3-4-6-21(20)25/h3-15H,2H2,1H3,(H,27,29)(H,28,30)
InChIKeyKFLAXEHCPHKCQN-UHFFFAOYSA-N
XLogP4.00
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.34
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 51060758
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3848106
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3857107
[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5235607
[4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6000154
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
CID 6024810
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 3444524
[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3583709
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4296831
N'-[(4-chlorophenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
CID 5239737
N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
CID 3631981
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5186669

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 4674193) is [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is CCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccccc3I)cc2)cc1.
What is the InChIKey of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The InChIKey is KFLAXEHCPHKCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN3O5/c1-2-32-18-13-9-17(10-14-18)27-22(29)23(30)28-26-15-16-7-11-19(12-8-16)33-24(31)20-5-3-4-6-21(20)25/h3-15H,2H2,1H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 557.34 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 4674193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).