[1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate

C27H20IN3O4 — CID 51061339

IUPAC[1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
SMILESO=C(CNC(=O)c1ccccc1I)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C27H20IN3O4/c28-23-13-7-6-12-21(23)26(33)29-17-25(32)31-30-16-22-20-11-5-4-8-18(20)14-15-24(22)35-27(34)19-9-2-1-3-10-19/h1-16H,17H2,(H,29,33)(H,31,32)/b30-16+
InChIKeyCKGFJBCYZLGNAL-OKCVXOCRSA-N
MW577.38 g/mol
LogP4.54
Rot. Bonds7

About [1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate

[1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (PubChem CID 51061339) has the molecular formula C27H20IN3O4 and a molecular weight of 577.38 g/mol. Its IUPAC name is [1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
PubChem CID51061339
Molecular FormulaC27H20IN3O4
Molecular Weight577.38 g/mol
Exact Mass577.05
IUPAC Name[1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
SMILESO=C(CNC(=O)c1ccccc1I)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C27H20IN3O4/c28-23-13-7-6-12-21(23)26(33)29-17-25(32)31-30-16-22-20-11-5-4-8-18(20)14-15-24(22)35-27(34)19-9-2-1-3-10-19/h1-16H,17H2,(H,29,33)(H,31,32)/b30-16+
InChIKeyCKGFJBCYZLGNAL-OKCVXOCRSA-N
XLogP4.54
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.38
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 6074751
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4638352
[1-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6017514
[1-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6290082
[1-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3673520
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368
[1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4318962
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 98298390
[1-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4077342
[1-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 6092077
[4-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 124632208
[1-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6014791

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The IUPAC name of [1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (CID 51061339) is [1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.
What is the SMILES notation for [1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The canonical SMILES for [1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is O=C(CNC(=O)c1ccccc1I)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12.
What is the InChIKey of [1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The InChIKey is CKGFJBCYZLGNAL-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H20IN3O4/c28-23-13-7-6-12-21(23)26(33)29-17-25(32)31-30-16-22-20-11-5-4-8-18(20)14-15-24(22)35-27(34)19-9-2-1-3-10-19/h1-16H,17H2,(H,29,33)(H,31,32)/b30-16+.
What are the key properties of [1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
[1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate has a molecular weight of 577.38 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is sourced from PubChem (CID 51061339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).