5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

C22H17Br2N3O3 — CID 21375995

IUPAC5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C22H17Br2N3O3/c1-12-7-15(13(2)27(12)17-3-5-18(28)6-4-17)11-25-26-22(29)20-9-14-8-16(23)10-19(24)21(14)30-20/h3-11,28H,1-2H3,(H,26,29)/b25-11-
InChIKeyAWQAASSCHJBQEG-GATIEOLUSA-N
MW531.20 g/mol
LogP5.83
Rot. Bonds4

About 5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375995) has the molecular formula C22H17Br2N3O3 and a molecular weight of 531.20 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21375995
Molecular FormulaC22H17Br2N3O3
Molecular Weight531.20 g/mol
Exact Mass528.96
IUPAC Name5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C22H17Br2N3O3/c1-12-7-15(13(2)27(12)17-3-5-18(28)6-4-17)11-25-26-22(29)20-9-14-8-16(23)10-19(24)21(14)30-20/h3-11,28H,1-2H3,(H,26,29)/b25-11-
InChIKeyAWQAASSCHJBQEG-GATIEOLUSA-N
XLogP5.83
TPSA79.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.20
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21375995) is 5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is Cc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)c(C)n1-c1ccc(O)cc1.
What is the InChIKey of 5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is AWQAASSCHJBQEG-GATIEOLUSA-N. The full InChI is InChI=1S/C22H17Br2N3O3/c1-12-7-15(13(2)27(12)17-3-5-18(28)6-4-17)11-25-26-22(29)20-9-14-8-16(23)10-19(24)21(14)30-20/h3-11,28H,1-2H3,(H,26,29)/b25-11-.
What are the key properties of 5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 531.20 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).