[[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium

C27H22FN6O3+ — CID 165105038

IUPAC[[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5O)cc4)c(F)cc3[nH]2)cc1NC(=O)NN=[NH2+]
InChIInChI=1S/C27H21FN6O3/c1-15-6-11-18(12-22(15)30-26(36)33-34-29)37-27-31-23-13-20(21(28)14-24(23)32-27)17-9-7-16(8-10-17)19-4-2-3-5-25(19)35/h2-14,35H,1H3,(H,31,32)(H3,29,30,33,36)/p+1
InChIKeyYZFLHPDVEZJANT-UHFFFAOYSA-O
MW497.51 g/mol
LogP5.09
Rot. Bonds6

About [[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium

[[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium (PubChem CID 165105038) has the molecular formula C27H22FN6O3+ and a molecular weight of 497.51 g/mol. Its IUPAC name is [[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium.

Molecular Properties

Compound Name[[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium
PubChem CID165105038
Molecular FormulaC27H22FN6O3+
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name[[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5O)cc4)c(F)cc3[nH]2)cc1NC(=O)NN=[NH2+]
InChIInChI=1S/C27H21FN6O3/c1-15-6-11-18(12-22(15)30-26(36)33-34-29)37-27-31-23-13-20(21(28)14-24(23)32-27)17-9-7-16(8-10-17)19-4-2-3-5-25(19)35/h2-14,35H,1H3,(H,31,32)(H3,29,30,33,36)/p+1
InChIKeyYZFLHPDVEZJANT-UHFFFAOYSA-O
XLogP5.09
TPSA137.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 55.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-N-hydroxy-2-methylbenzamide;5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 162184758
5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 45256862
5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267460
2-amino-5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 165089637
1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium
CID 59267709
methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
CID 70903149
dimethyl 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-3-methylbenzene-1,2-dicarboxylate
CID 59267462
5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid
CID 59267494
5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267798
5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 70903163
N-[2-[4-[[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide
CID 136634854
methyl 1-[4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 59267657

Frequently Asked Questions

What is the IUPAC name of [[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium?
The IUPAC name of [[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium (CID 165105038) is [[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium.
What is the SMILES notation for [[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium?
The canonical SMILES for [[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium is Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5O)cc4)c(F)cc3[nH]2)cc1NC(=O)NN=[NH2+].
What is the InChIKey of [[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium?
The InChIKey is YZFLHPDVEZJANT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21FN6O3/c1-15-6-11-18(12-22(15)30-26(36)33-34-29)37-27-31-23-13-20(21(28)14-24(23)32-27)17-9-7-16(8-10-17)19-4-2-3-5-25(19)35/h2-14,35H,1H3,(H,31,32)(H3,29,30,33,36)/p+1.
What are the key properties of [[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium?
[[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium has a molecular weight of 497.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylphenyl]carbamoylhydrazinylidene]azanium is sourced from PubChem (CID 165105038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).