N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide

C16H13Br2IN2O4 — CID 3295001

IUPACN-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide
SMILESCOc1cc(C(=O)NN=Cc2cc(OC)c(O)c(Br)c2Br)ccc1I
InChIInChI=1S/C16H13Br2IN2O4/c1-24-11-5-8(3-4-10(11)19)16(23)21-20-7-9-6-12(25-2)15(22)14(18)13(9)17/h3-7,22H,1-2H3,(H,21,23)
InChIKeyVYNIOIKPPUPYTK-UHFFFAOYSA-N
MW584.00 g/mol
LogP4.30
Rot. Bonds5

About N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide

N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide (PubChem CID 3295001) has the molecular formula C16H13Br2IN2O4 and a molecular weight of 584.00 g/mol. Its IUPAC name is N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide
PubChem CID3295001
Molecular FormulaC16H13Br2IN2O4
Molecular Weight584.00 g/mol
Exact Mass581.83
IUPAC NameN-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide
SMILESCOc1cc(C(=O)NN=Cc2cc(OC)c(O)c(Br)c2Br)ccc1I
InChIInChI=1S/C16H13Br2IN2O4/c1-24-11-5-8(3-4-10(11)19)16(23)21-20-7-9-6-12(25-2)15(22)14(18)13(9)17/h3-7,22H,1-2H3,(H,21,23)
InChIKeyVYNIOIKPPUPYTK-UHFFFAOYSA-N
XLogP4.30
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.00
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'}

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Related Compounds

3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136865713
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 137062731
methyl N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 2274594
2-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135922466
N-[(2,4-dichlorophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 5160595
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 1362157
3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135579634
N-[(Z)-(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 137062726
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-iodo-4-methoxybenzamide
CID 135931429
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 5172323
N-[(4-ethoxynaphthalen-1-yl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 3616632
N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4127699

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide?
The IUPAC name of N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide (CID 3295001) is N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide.
What is the SMILES notation for N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide?
The canonical SMILES for N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide is COc1cc(C(=O)NN=Cc2cc(OC)c(O)c(Br)c2Br)ccc1I.
What is the InChIKey of N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide?
The InChIKey is VYNIOIKPPUPYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2IN2O4/c1-24-11-5-8(3-4-10(11)19)16(23)21-20-7-9-6-12(25-2)15(22)14(18)13(9)17/h3-7,22H,1-2H3,(H,21,23).
What are the key properties of N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide?
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide has a molecular weight of 584.00 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide is sourced from PubChem (CID 3295001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).