[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C22H16BrIN2O4 — CID 5007822

IUPAC[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2I)cc1
InChIInChI=1S/C22H16BrIN2O4/c1-29-17-9-6-14(7-10-17)22(28)30-20-11-8-16(23)12-15(20)13-25-26-21(27)18-4-2-3-5-19(18)24/h2-13H,1H3,(H,26,27)
InChIKeyJNPYEZYPOUJRQV-UHFFFAOYSA-N
MW579.19 g/mol
LogP5.05
Rot. Bonds6

About [4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 5007822) has the molecular formula C22H16BrIN2O4 and a molecular weight of 579.19 g/mol. Its IUPAC name is [4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID5007822
Molecular FormulaC22H16BrIN2O4
Molecular Weight579.19 g/mol
Exact Mass577.93
IUPAC Name[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2I)cc1
InChIInChI=1S/C22H16BrIN2O4/c1-29-17-9-6-14(7-10-17)22(28)30-20-11-8-16(23)12-15(20)13-25-26-21(27)18-4-2-3-5-19(18)24/h2-13H,1H3,(H,26,27)
InChIKeyJNPYEZYPOUJRQV-UHFFFAOYSA-N
XLogP5.05
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.19
LogP ≤ 55.05
H-Bond Donors ≤ 51
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

N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-iodobenzamide
CID 6158921
[4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3807388
[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003370
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6018790
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3786586
[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3428215
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
[1-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6017514
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126009568

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 5007822) is [4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2I)cc1.
What is the InChIKey of [4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is JNPYEZYPOUJRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrIN2O4/c1-29-17-9-6-14(7-10-17)22(28)30-20-11-8-16(23)12-15(20)13-25-26-21(27)18-4-2-3-5-19(18)24/h2-13H,1H3,(H,26,27).
What are the key properties of [4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 579.19 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 5007822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).