5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide

C18H17BrClN3O3 — CID 87275165

IUPAC5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide
SMILESCc1oc(Cl)c(C)c1-c1c(-c2ccc(O)cc2)c(Br)n(C)c1/C(N)=N/O
InChIInChI=1S/C18H17BrClN3O3/c1-8-12(9(2)26-17(8)20)14-13(10-4-6-11(24)7-5-10)16(19)23(3)15(14)18(21)22-25/h4-7,24-25H,1-3H3,(H2,21,22)
InChIKeyGCRVSVRBLUBHFH-UHFFFAOYSA-N
MW438.71 g/mol
LogP4.78
Rot. Bonds3

About 5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide

5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide (PubChem CID 87275165) has the molecular formula C18H17BrClN3O3 and a molecular weight of 438.71 g/mol. Its IUPAC name is 5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide.

Molecular Properties

Compound Name5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide
PubChem CID87275165
Molecular FormulaC18H17BrClN3O3
Molecular Weight438.71 g/mol
Exact Mass437.01
IUPAC Name5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide
SMILESCc1oc(Cl)c(C)c1-c1c(-c2ccc(O)cc2)c(Br)n(C)c1/C(N)=N/O
InChIInChI=1S/C18H17BrClN3O3/c1-8-12(9(2)26-17(8)20)14-13(10-4-6-11(24)7-5-10)16(19)23(3)15(14)18(21)22-25/h4-7,24-25H,1-3H3,(H2,21,22)
InChIKeyGCRVSVRBLUBHFH-UHFFFAOYSA-N
XLogP4.78
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.71
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide?
The IUPAC name of 5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide (CID 87275165) is 5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide.
What is the SMILES notation for 5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide?
The canonical SMILES for 5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide is Cc1oc(Cl)c(C)c1-c1c(-c2ccc(O)cc2)c(Br)n(C)c1/C(N)=N/O.
What is the InChIKey of 5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide?
The InChIKey is GCRVSVRBLUBHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O3/c1-8-12(9(2)26-17(8)20)14-13(10-4-6-11(24)7-5-10)16(19)23(3)15(14)18(21)22-25/h4-7,24-25H,1-3H3,(H2,21,22).
What are the key properties of 5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide?
5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide has a molecular weight of 438.71 g/mol, XLogP of 4.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(5-chloro-2,4-dimethylfuran-3-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide is sourced from PubChem (CID 87275165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).