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

C23H18IN3O4 — CID 51060758

IUPAC[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESCc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1
InChIInChI=1S/C23H18IN3O4/c1-15-6-10-17(11-7-15)26-21(28)22(29)27-25-14-16-8-12-18(13-9-16)31-23(30)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKeySCSWNGRSKGFTDR-AFUMVMLFSA-N
MW527.32 g/mol
LogP3.91
Rot. Bonds5

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

[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 51060758) has the molecular formula C23H18IN3O4 and a molecular weight of 527.32 g/mol. Its IUPAC name is [4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
PubChem CID51060758
Molecular FormulaC23H18IN3O4
Molecular Weight527.32 g/mol
Exact Mass527.03
IUPAC Name[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESCc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1
InChIInChI=1S/C23H18IN3O4/c1-15-6-10-17(11-7-15)26-21(28)22(29)27-25-14-16-8-12-18(13-9-16)31-23(30)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKeySCSWNGRSKGFTDR-AFUMVMLFSA-N
XLogP3.91
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.32
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4674193
[4-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6294132
[4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6000154
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
CID 6024810
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5186669
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162
[4-[(E)-[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 19660324
[4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6300034
[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6185422
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6296161
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3415609

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 51060758) is [4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1.
What is the InChIKey of [4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The InChIKey is SCSWNGRSKGFTDR-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18IN3O4/c1-15-6-10-17(11-7-15)26-21(28)22(29)27-25-14-16-8-12-18(13-9-16)31-23(30)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,28)(H,27,29)/b25-14+.
What are the key properties of [4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 527.32 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 51060758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).