N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid

C32H25ClN4O4 — CID 136918743

IUPACN-(5-chloro-2-methylphenyl)-3-hydroxy-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/c2cc(Cl)ccc2C)cc2ccccc12
InChIInChI=1S/C32H25ClN4O4/c1-19-12-14-22(33)18-26(19)35-32(40)25-16-20-8-6-7-11-24(20)29(30(25)38)37-36-27-17-21(13-15-28(27)41-2)31(39)34-23-9-4-3-5-10-23/h3-18,38H,1-2H3,(H,34,39)(H,35,40)/b37-36+
InChIKeyWWPCXBSKDSUELS-BSRQYYOTSA-N
MW565.03 g/mol
LogP9.20
Rot. Bonds7

About N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid

N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid (PubChem CID 136918743) has the molecular formula C32H25ClN4O4 and a molecular weight of 565.03 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid
PubChem CID136918743
Molecular FormulaC32H25ClN4O4
Molecular Weight565.03 g/mol
Exact Mass564.16
IUPAC NameN-(5-chloro-2-methylphenyl)-3-hydroxy-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/c2cc(Cl)ccc2C)cc2ccccc12
InChIInChI=1S/C32H25ClN4O4/c1-19-12-14-22(33)18-26(19)35-32(40)25-16-20-8-6-7-11-24(20)29(30(25)38)37-36-27-17-21(13-15-28(27)41-2)31(39)34-23-9-4-3-5-10-23/h3-18,38H,1-2H3,(H,34,39)(H,35,40)/b37-36+
InChIKeyWWPCXBSKDSUELS-BSRQYYOTSA-N
XLogP9.20
TPSA119.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid
CID 136823060
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 3022731
4-[[2-chloro-4-[3-chloro-4-[[2-hydroxy-3-[C-hydroxy-N-(2-methylphenyl)carbonimidoyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboximidic acid
CID 170841565
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
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
N-(4-acetamido-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 137119809
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
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
3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136669477
4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 3019188
2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136854917

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid (CID 136918743) is N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3-hydroxy-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/c2cc(Cl)ccc2C)cc2ccccc12.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid?
The InChIKey is WWPCXBSKDSUELS-BSRQYYOTSA-N. The full InChI is InChI=1S/C32H25ClN4O4/c1-19-12-14-22(33)18-26(19)35-32(40)25-16-20-8-6-7-11-24(20)29(30(25)38)37-36-27-17-21(13-15-28(27)41-2)31(39)34-23-9-4-3-5-10-23/h3-18,38H,1-2H3,(H,34,39)(H,35,40)/b37-36+.
What are the key properties of N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid?
N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid has a molecular weight of 565.03 g/mol, XLogP of 9.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid is sourced from PubChem (CID 136918743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).