[4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C25H22IN3O6 — CID 3871272

IUPAC[4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccccc3I)cc2)cc1OC
InChIInChI=1S/C25H22IN3O6/c1-33-21-12-9-17(13-22(21)34-2)25(32)35-18-10-7-16(8-11-18)14-28-29-23(30)15-27-24(31)19-5-3-4-6-20(19)26/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyZNCHLWYZMZOTPP-UHFFFAOYSA-N
MW587.37 g/mol
LogP3.41
Rot. Bonds9

About [4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 3871272) has the molecular formula C25H22IN3O6 and a molecular weight of 587.37 g/mol. Its IUPAC name is [4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID3871272
Molecular FormulaC25H22IN3O6
Molecular Weight587.37 g/mol
Exact Mass587.06
IUPAC Name[4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccccc3I)cc2)cc1OC
InChIInChI=1S/C25H22IN3O6/c1-33-21-12-9-17(13-22(21)34-2)25(32)35-18-10-7-16(8-11-18)14-28-29-23(30)15-27-24(31)19-5-3-4-6-20(19)26/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyZNCHLWYZMZOTPP-UHFFFAOYSA-N
XLogP3.41
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate with MolForge

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Related Compounds

[4-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 124541241
[4-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 124632208
[1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 6074751
[4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060500
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4112598
2-iodo-N-[2-oxo-2-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 6249457
2-iodo-N-[2-oxo-2-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 5020423
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 51060577
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6085471
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6048625
N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 3871272) is [4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccccc3I)cc2)cc1OC.
What is the InChIKey of [4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is ZNCHLWYZMZOTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22IN3O6/c1-33-21-12-9-17(13-22(21)34-2)25(32)35-18-10-7-16(8-11-18)14-28-29-23(30)15-27-24(31)19-5-3-4-6-20(19)26/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of [4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
[4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 587.37 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3871272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).