N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide

C20H17Br2N3O2 — CID 135404039

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1cccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)c1
InChIInChI=1S/C20H17Br2N3O2/c1-12-6-7-13(2)25(12)16-5-3-4-15(10-16)20(27)24-23-11-14-8-17(21)19(26)18(22)9-14/h3-11,26H,1-2H3,(H,24,27)/b23-11+
InChIKeyFYKYZAJVTVIYRI-FOKLQQMPSA-N
MW491.18 g/mol
LogP5.09
Rot. Bonds4

About N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 135404039) has the molecular formula C20H17Br2N3O2 and a molecular weight of 491.18 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID135404039
Molecular FormulaC20H17Br2N3O2
Molecular Weight491.18 g/mol
Exact Mass488.97
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1cccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)c1
InChIInChI=1S/C20H17Br2N3O2/c1-12-6-7-13(2)25(12)16-5-3-4-15(10-16)20(27)24-23-11-14-8-17(21)19(26)18(22)9-14/h3-11,26H,1-2H3,(H,24,27)/b23-11+
InChIKeyFYKYZAJVTVIYRI-FOKLQQMPSA-N
XLogP5.09
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.18
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

3,5-dibromo-N'-((E)-(2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl)methylidene)-4-hydroxybenzohydrazide
CID 5349470
4,5-dibromo-N'-(4-hydroxybenzylidene)-1-methyl-1H-pyrrole-2-carbohydrazide (5d)
CID 136351654
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methyleneamino]benzamide
CID 135719980
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 2417750
N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
CID 17311286
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
CID 40990893
5-bromo-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 125601927
3,5-dibromo-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
CID 125775941
3,5-dibromo-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 125790928
3,5-dibromo-4-hydroxy-N-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]benzamide
CID 125945020
5-bromo-N-[(Z)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 126069446
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 135691150

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide (CID 135404039) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1cccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is FYKYZAJVTVIYRI-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H17Br2N3O2/c1-12-6-7-13(2)25(12)16-5-3-4-15(10-16)20(27)24-23-11-14-8-17(21)19(26)18(22)9-14/h3-11,26H,1-2H3,(H,24,27)/b23-11+.
What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 491.18 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 135404039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).