N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide

C21H15Br2IN2O3 — CID 3342367

IUPACN-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide
SMILESCOc1cc(Br)c(Br)c(/C=N/c2ccc(NC(=O)c3ccc(I)cc3)cc2)c1O
InChIInChI=1S/C21H15Br2IN2O3/c1-29-18-10-17(22)19(23)16(20(18)27)11-25-14-6-8-15(9-7-14)26-21(28)12-2-4-13(24)5-3-12/h2-11,27H,1H3,(H,26,28)/b25-11+
InChIKeyBRYTUGSGSCHWKA-OPEKNORGSA-N
MW630.07 g/mol
LogP6.53
Rot. Bonds5

About N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide

N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide (PubChem CID 3342367) has the molecular formula C21H15Br2IN2O3 and a molecular weight of 630.07 g/mol. Its IUPAC name is N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide
PubChem CID3342367
Molecular FormulaC21H15Br2IN2O3
Molecular Weight630.07 g/mol
Exact Mass627.85
IUPAC NameN-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide
SMILESCOc1cc(Br)c(Br)c(/C=N/c2ccc(NC(=O)c3ccc(I)cc3)cc2)c1O
InChIInChI=1S/C21H15Br2IN2O3/c1-29-18-10-17(22)19(23)16(20(18)27)11-25-14-6-8-15(9-7-14)26-21(28)12-2-4-13(24)5-3-12/h2-11,27H,1H3,(H,26,28)/b25-11+
InChIKeyBRYTUGSGSCHWKA-OPEKNORGSA-N
XLogP6.53
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.07
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-anilinophenyl)iminomethyl]-3,4-dibromo-6-methoxyphenol
CID 171981143
2-bromo-N-[3-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]benzamide
CID 3717476
N-[4-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]phenyl]-3-methylbenzamide
CID 3100006
methyl N-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 4598161
methyl N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 136747503
N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135578986
3-bromo-4-ethoxy-N-(4-iodophenyl)-5-methoxybenzamide
CID 3348893
5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 4600415
N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 136793261
4-iodo-N-[4-[(4-iodobenzoyl)amino]phenyl]benzamide
CID 4105689
4-fluoro-N-(4-iodophenyl)-3-methoxybenzamide
CID 80948431
4-bromo-2-[(4-iodophenyl)iminomethyl]-6-methoxyphenol
CID 3414958

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide?
The IUPAC name of N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide (CID 3342367) is N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide.
What is the SMILES notation for N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide?
The canonical SMILES for N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide is COc1cc(Br)c(Br)c(/C=N/c2ccc(NC(=O)c3ccc(I)cc3)cc2)c1O.
What is the InChIKey of N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide?
The InChIKey is BRYTUGSGSCHWKA-OPEKNORGSA-N. The full InChI is InChI=1S/C21H15Br2IN2O3/c1-29-18-10-17(22)19(23)16(20(18)27)11-25-14-6-8-15(9-7-14)26-21(28)12-2-4-13(24)5-3-12/h2-11,27H,1H3,(H,26,28)/b25-11+.
What are the key properties of N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide?
N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide has a molecular weight of 630.07 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-4-iodobenzamide is sourced from PubChem (CID 3342367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).