3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide

C28H25N5O6 — CID 137293437

IUPAC3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide
SMILESCOc1ccc(C(=O)NC(C)C)cc1/N=N/c1c(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc2ccccc12
InChIInChI=1S/C28H25N5O6/c1-16(2)29-27(35)18-8-13-24(39-3)23(15-18)31-32-25-21-7-5-4-6-17(21)14-22(26(25)34)28(36)30-19-9-11-20(12-10-19)33(37)38/h4-16,34H,1-3H3,(H,29,35)(H,30,36)/b32-31+
InChIKeyRXMJPSJTZCVSBK-QNEJGDQOSA-N
MW527.54 g/mol
LogP6.27
Rot. Bonds8

About 3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide

3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide (PubChem CID 137293437) has the molecular formula C28H25N5O6 and a molecular weight of 527.54 g/mol. Its IUPAC name is 3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide
PubChem CID137293437
Molecular FormulaC28H25N5O6
Molecular Weight527.54 g/mol
Exact Mass527.18
IUPAC Name3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide
SMILESCOc1ccc(C(=O)NC(C)C)cc1/N=N/c1c(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc2ccccc12
InChIInChI=1S/C28H25N5O6/c1-16(2)29-27(35)18-8-13-24(39-3)23(15-18)31-32-25-21-7-5-4-6-17(21)14-22(26(25)34)28(36)30-19-9-11-20(12-10-19)33(37)38/h4-16,34H,1-3H3,(H,29,35)(H,30,36)/b32-31+
InChIKeyRXMJPSJTZCVSBK-QNEJGDQOSA-N
XLogP6.27
TPSA155.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 56.27
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 136830288
4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304865
3-hydroxy-4-[[2-methoxy-4-(methylcarbamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137293433
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-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304849
4-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304864
N-(4-acetamido-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 137119809
3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid
CID 136705063
4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137293468
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 3022731
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136706044
3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide
CID 135843479

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide?
The IUPAC name of 3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide (CID 137293437) is 3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide?
The canonical SMILES for 3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide is COc1ccc(C(=O)NC(C)C)cc1/N=N/c1c(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc2ccccc12.
What is the InChIKey of 3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide?
The InChIKey is RXMJPSJTZCVSBK-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H25N5O6/c1-16(2)29-27(35)18-8-13-24(39-3)23(15-18)31-32-25-21-7-5-4-6-17(21)14-22(26(25)34)28(36)30-19-9-11-20(12-10-19)33(37)38/h4-16,34H,1-3H3,(H,29,35)(H,30,36)/b32-31+.
What are the key properties of 3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide?
3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide has a molecular weight of 527.54 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 137293437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).