3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide

C23H23Br2N3O2 — CID 124531905

IUPAC3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCc1cccc(C)c1-n1c(C)cc(/C=N\NC(=O)c2cc(Br)c(O)c(Br)c2)c1C
InChIInChI=1S/C23H23Br2N3O2/c1-5-16-8-6-7-13(2)21(16)28-14(3)9-18(15(28)4)12-26-27-23(30)17-10-19(24)22(29)20(25)11-17/h6-12,29H,5H2,1-4H3,(H,27,30)/b26-12-
InChIKeySGZVVCJDUPYRQJ-ZRGSRPPYSA-N
MW533.26 g/mol
LogP5.96
Rot. Bonds5

About 3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide

3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 124531905) has the molecular formula C23H23Br2N3O2 and a molecular weight of 533.26 g/mol. Its IUPAC name is 3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID124531905
Molecular FormulaC23H23Br2N3O2
Molecular Weight533.26 g/mol
Exact Mass531.02
IUPAC Name3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCc1cccc(C)c1-n1c(C)cc(/C=N\NC(=O)c2cc(Br)c(O)c(Br)c2)c1C
InChIInChI=1S/C23H23Br2N3O2/c1-5-16-8-6-7-13(2)21(16)28-14(3)9-18(15(28)4)12-26-27-23(30)17-10-19(24)22(29)20(25)11-17/h6-12,29H,5H2,1-4H3,(H,27,30)/b26-12-
InChIKeySGZVVCJDUPYRQJ-ZRGSRPPYSA-N
XLogP5.96
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.26
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850902
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126009890
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3567003
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92659017
N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 2272672
N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94837198
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658994
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838562

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide (CID 124531905) is 3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide is CCc1cccc(C)c1-n1c(C)cc(/C=N\NC(=O)c2cc(Br)c(O)c(Br)c2)c1C.
What is the InChIKey of 3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is SGZVVCJDUPYRQJ-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H23Br2N3O2/c1-5-16-8-6-7-13(2)21(16)28-14(3)9-18(15(28)4)12-26-27-23(30)17-10-19(24)22(29)20(25)11-17/h6-12,29H,5H2,1-4H3,(H,27,30)/b26-12-.
What are the key properties of 3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide?
3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 533.26 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 124531905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).