5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide

C20H16BrFN2O3 — CID 123490111

IUPAC5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide
SMILESCOc1ccc(F)cc1-c1c(C(N)=NO)cc(Br)cc1-c1ccc(O)cc1
InChIInChI=1S/C20H16BrFN2O3/c1-27-18-7-4-13(22)10-16(18)19-15(11-2-5-14(25)6-3-11)8-12(21)9-17(19)20(23)24-26/h2-10,25-26H,1H3,(H2,23,24)
InChIKeyORCBQCLTIBLMDO-UHFFFAOYSA-N
MW431.26 g/mol
LogP4.73
Rot. Bonds4

About 5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide

5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide (PubChem CID 123490111) has the molecular formula C20H16BrFN2O3 and a molecular weight of 431.26 g/mol. Its IUPAC name is 5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide
PubChem CID123490111
Molecular FormulaC20H16BrFN2O3
Molecular Weight431.26 g/mol
Exact Mass430.03
IUPAC Name5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide
SMILESCOc1ccc(F)cc1-c1c(C(N)=NO)cc(Br)cc1-c1ccc(O)cc1
InChIInChI=1S/C20H16BrFN2O3/c1-27-18-7-4-13(22)10-16(18)19-15(11-2-5-14(25)6-3-11)8-12(21)9-17(19)20(23)24-26/h2-10,25-26H,1H3,(H2,23,24)
InChIKeyORCBQCLTIBLMDO-UHFFFAOYSA-N
XLogP4.73
TPSA88.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(4-fluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 71492929
2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide
CID 157348061
5-bromo-2-(4-fluoro-2-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 114892801
5-bromo-2-(5-fluoro-2-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 102981960
2-(3-bromo-5-fluorophenoxy)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 81331722
5-bromo-2-[(2-bromo-4-fluorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 83136108
2-fluoro-4-(5-fluoro-2-methoxyphenyl)phenol
CID 53219462
2-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 107275304
5-(5-fluoro-2-methoxyphenyl)-2-methylphenol
CID 53218963
2-(2-bromophenoxy)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004436
5-fluoro-N'-hydroxy-2-(3-methoxyphenoxy)benzenecarboximidamide
CID 77004508
N'-hydroxy-2,3,4-trimethoxybenzenecarboximidamide
CID 43140206

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide?
The IUPAC name of 5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide (CID 123490111) is 5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide is COc1ccc(F)cc1-c1c(C(N)=NO)cc(Br)cc1-c1ccc(O)cc1.
What is the InChIKey of 5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide?
The InChIKey is ORCBQCLTIBLMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O3/c1-27-18-7-4-13(22)10-16(18)19-15(11-2-5-14(25)6-3-11)8-12(21)9-17(19)20(23)24-26/h2-10,25-26H,1H3,(H2,23,24).
What are the key properties of 5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide?
5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide has a molecular weight of 431.26 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide is sourced from PubChem (CID 123490111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).