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

C18H17ClFN3O3 — CID 75628638

IUPAC5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
SMILESCc1coc(C)c1-c1c(-c2ccc(O)c(F)c2)c(Cl)n(C)c1C(N)=NO
InChIInChI=1S/C18H17ClFN3O3/c1-8-7-26-9(2)13(8)15-14(10-4-5-12(24)11(20)6-10)17(19)23(3)16(15)18(21)22-25/h4-7,24-25H,1-3H3,(H2,21,22)
InChIKeyGKHPVZBQHYDOHE-UHFFFAOYSA-N
MW377.80 g/mol
LogP4.16
Rot. Bonds3

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

5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide (PubChem CID 75628638) has the molecular formula C18H17ClFN3O3 and a molecular weight of 377.80 g/mol. Its IUPAC name is 5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide.

Molecular Properties

Compound Name5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
PubChem CID75628638
Molecular FormulaC18H17ClFN3O3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
SMILESCc1coc(C)c1-c1c(-c2ccc(O)c(F)c2)c(Cl)n(C)c1C(N)=NO
InChIInChI=1S/C18H17ClFN3O3/c1-8-7-26-9(2)13(8)15-14(10-4-5-12(24)11(20)6-10)17(19)23(3)16(15)18(21)22-25/h4-7,24-25H,1-3H3,(H2,21,22)
InChIKeyGKHPVZBQHYDOHE-UHFFFAOYSA-N
XLogP4.16
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 54.16
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-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide?
The IUPAC name of 5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide (CID 75628638) is 5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide.
What is the SMILES notation for 5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide?
The canonical SMILES for 5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide is Cc1coc(C)c1-c1c(-c2ccc(O)c(F)c2)c(Cl)n(C)c1C(N)=NO.
What is the InChIKey of 5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide?
The InChIKey is GKHPVZBQHYDOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3/c1-8-7-26-9(2)13(8)15-14(10-4-5-12(24)11(20)6-10)17(19)23(3)16(15)18(21)22-25/h4-7,24-25H,1-3H3,(H2,21,22).
What are the key properties of 5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide?
5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide has a molecular weight of 377.80 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,4-dimethylfuran-3-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide is sourced from PubChem (CID 75628638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).