3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid

C32H24N6O5 — CID 136823060

IUPAC3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid
SMILESCOc1ccc(/C(O)=N/c2ccccc2)cc1/N=N/c1c(O)c(/C(O)=N/c2ccc3nc(O)[nH]c3c2)cc2ccccc12
InChIInChI=1S/C32H24N6O5/c1-43-27-14-11-19(30(40)33-20-8-3-2-4-9-20)16-26(27)37-38-28-22-10-6-5-7-18(22)15-23(29(28)39)31(41)34-21-12-13-24-25(17-21)36-32(42)35-24/h2-17,39H,1H3,(H,33,40)(H,34,41)(H2,35,36,42)/b38-37+
InChIKeyLOGJDHWBDGLMNO-HEFFKOSUSA-N
MW572.58 g/mol
LogP7.82
Rot. Bonds7

About 3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid

3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid (PubChem CID 136823060) has the molecular formula C32H24N6O5 and a molecular weight of 572.58 g/mol. Its IUPAC name is 3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid.

Molecular Properties

Compound Name3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid
PubChem CID136823060
Molecular FormulaC32H24N6O5
Molecular Weight572.58 g/mol
Exact Mass572.18
IUPAC Name3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid
SMILESCOc1ccc(/C(O)=N/c2ccccc2)cc1/N=N/c1c(O)c(/C(O)=N/c2ccc3nc(O)[nH]c3c2)cc2ccccc12
InChIInChI=1S/C32H24N6O5/c1-43-27-14-11-19(30(40)33-20-8-3-2-4-9-20)16-26(27)37-38-28-22-10-6-5-7-18(22)15-23(29(28)39)31(41)34-21-12-13-24-25(17-21)36-32(42)35-24/h2-17,39H,1H3,(H,33,40)(H,34,41)(H2,35,36,42)/b38-37+
InChIKeyLOGJDHWBDGLMNO-HEFFKOSUSA-N
XLogP7.82
TPSA168.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 57.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid
CID 136918743
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136706044
3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid
CID 136705063
3-hydroxy-N-[3-[3-[[3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carbonyl]amino]phenoxy]phenyl]-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 163998747
N-(4-acetamido-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 137119809
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 3022731
4-[(4-benzamido-3,5-dimethoxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 177440661
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 136830288
4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 3019188
3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide
CID 137293437
4-[[4-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-N-[4-[[4-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]benzenecarboximidic acid
CID 136849552
4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid
CID 136677387

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid?
The IUPAC name of 3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid (CID 136823060) is 3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid.
What is the SMILES notation for 3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid?
The canonical SMILES for 3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid is COc1ccc(/C(O)=N/c2ccccc2)cc1/N=N/c1c(O)c(/C(O)=N/c2ccc3nc(O)[nH]c3c2)cc2ccccc12.
What is the InChIKey of 3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid?
The InChIKey is LOGJDHWBDGLMNO-HEFFKOSUSA-N. The full InChI is InChI=1S/C32H24N6O5/c1-43-27-14-11-19(30(40)33-20-8-3-2-4-9-20)16-26(27)37-38-28-22-10-6-5-7-18(22)15-23(29(28)39)31(41)34-21-12-13-24-25(17-21)36-32(42)35-24/h2-17,39H,1H3,(H,33,40)(H,34,41)(H2,35,36,42)/b38-37+.
What are the key properties of 3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid?
3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid has a molecular weight of 572.58 g/mol, XLogP of 7.82, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid is sourced from PubChem (CID 136823060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).