N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C20H16Br2FN3O2 — CID 135691150

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16Br2FN3O2/c1-11-7-16(12(2)26(11)15-5-3-14(23)4-6-15)20(28)25-24-10-13-8-17(21)19(27)18(22)9-13/h3-10,27H,1-2H3,(H,25,28)/b24-10+
InChIKeyOOFUJZONKXHCQF-YSURURNPSA-N
MW509.17 g/mol
LogP5.23
Rot. Bonds4

About N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 135691150) has the molecular formula C20H16Br2FN3O2 and a molecular weight of 509.17 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID135691150
Molecular FormulaC20H16Br2FN3O2
Molecular Weight509.17 g/mol
Exact Mass506.96
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16Br2FN3O2/c1-11-7-16(12(2)26(11)15-5-3-14(23)4-6-15)20(28)25-24-10-13-8-17(21)19(27)18(22)9-13/h3-10,27H,1-2H3,(H,25,28)/b24-10+
InChIKeyOOFUJZONKXHCQF-YSURURNPSA-N
XLogP5.23
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.17
LogP ≤ 55.23
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

Nicotinic acid (3,5-dibromo-4-hydroxy-benzylidene)-hydrazide
CID 135533190
3,5-dibromo-N'-((E)-(2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl)methylidene)-4-hydroxybenzohydrazide
CID 5349470
3-tert-butyl-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 135993287
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136159897
3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 136636470
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136639783
N'-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzohydrazide
CID 135404039
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 2417750
N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 4002535
N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 4285178
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 135691150) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is OOFUJZONKXHCQF-YSURURNPSA-N. The full InChI is InChI=1S/C20H16Br2FN3O2/c1-11-7-16(12(2)26(11)15-5-3-14(23)4-6-15)20(28)25-24-10-13-8-17(21)19(27)18(22)9-13/h3-10,27H,1-2H3,(H,25,28)/b24-10+.
What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 509.17 g/mol, XLogP of 5.23, 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]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 135691150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).