2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide

C40H32ClF3N4O4 — CID 157348061

IUPAC2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide
SMILESCc1cc(C(N)=NO)c(-c2ccc(F)cc2F)c(-c2ccc(O)cc2)c1.Cc1ccc(Cl)cc1-c1c(C(N)=NO)cc(F)cc1-c1ccc(O)cc1
InChIInChI=1S/C20H16ClFN2O2.C20H16F2N2O2/c1-11-2-5-13(21)8-16(11)19-17(12-3-6-15(25)7-4-12)9-14(22)10-18(19)20(23)24-26;1-11-8-16(12-2-5-14(25)6-3-12)19(17(9-11)20(23)24-26)15-7-4-13(21)10-18(15)22/h2*2-10,25-26H,1H3,(H2,23,24)
InChIKeyBHEZNKZRANCMGI-UHFFFAOYSA-N
MW725.17 g/mol
LogP9.33
Rot. Bonds6

About 2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide

2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide (PubChem CID 157348061) has the molecular formula C40H32ClF3N4O4 and a molecular weight of 725.17 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide
PubChem CID157348061
Molecular FormulaC40H32ClF3N4O4
Molecular Weight725.17 g/mol
Exact Mass724.21
IUPAC Name2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide
SMILESCc1cc(C(N)=NO)c(-c2ccc(F)cc2F)c(-c2ccc(O)cc2)c1.Cc1ccc(Cl)cc1-c1c(C(N)=NO)cc(F)cc1-c1ccc(O)cc1
InChIInChI=1S/C20H16ClFN2O2.C20H16F2N2O2/c1-11-2-5-13(21)8-16(11)19-17(12-3-6-15(25)7-4-12)9-14(22)10-18(19)20(23)24-26;1-11-8-16(12-2-5-14(25)6-3-12)19(17(9-11)20(23)24-26)15-7-4-13(21)10-18(15)22/h2*2-10,25-26H,1H3,(H2,23,24)
InChIKeyBHEZNKZRANCMGI-UHFFFAOYSA-N
XLogP9.33
TPSA157.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.17
LogP ≤ 59.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

5-bromo-2-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide
CID 123490111
4-(4-chloro-2-fluorophenyl)phenol
CID 83128689
2-(5-chloro-2-methylphenyl)-4-fluoro-1-methylbenzene
CID 129059245
2-(4-fluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 71492929
5-chloro-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 82490852
5-chloro-2-(5-fluoro-2-methylphenyl)aniline
CID 81274733
5-chloro-2-(2,5-difluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 76992475
1,4-dichloro-2-(5-fluoro-2-methylphenyl)benzene
CID 118990356
4-chloro-1-(4-fluorophenyl)-2-methylbenzene
CID 46314507
2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide
CID 159296928
2-(5-fluoro-2-methylphenyl)-1,3,5-trimethylbenzene
CID 91665782
2-(2,4-difluorophenoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930131

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide?
The IUPAC name of 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) is 2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide is Cc1cc(C(N)=NO)c(-c2ccc(F)cc2F)c(-c2ccc(O)cc2)c1.Cc1ccc(Cl)cc1-c1c(C(N)=NO)cc(F)cc1-c1ccc(O)cc1.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide?
The InChIKey is BHEZNKZRANCMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O2.C20H16F2N2O2/c1-11-2-5-13(21)8-16(11)19-17(12-3-6-15(25)7-4-12)9-14(22)10-18(19)20(23)24-26;1-11-8-16(12-2-5-14(25)6-3-12)19(17(9-11)20(23)24-26)15-7-4-13(21)10-18(15)22/h2*2-10,25-26H,1H3,(H2,23,24).
What are the key properties of 2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide?
2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide has a molecular weight of 725.17 g/mol, XLogP of 9.33, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-5-fluoro-N'-hydroxy-3-(4-hydroxyphenyl)benzenecarboximidamide;2-(2,4-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-methylbenzenecarboximidamide is sourced from PubChem (CID 157348061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).