4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide

C27H23N5O6 — CID 137304865

IUPAC4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
SMILESCCNC(=O)c1ccc(OC)c(/N=N/c2c(O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc3ccccc23)c1
InChIInChI=1S/C27H23N5O6/c1-3-28-26(34)17-11-12-23(38-2)22(14-17)30-31-24-20-10-5-4-7-16(20)13-21(25(24)33)27(35)29-18-8-6-9-19(15-18)32(36)37/h4-15,33H,3H2,1-2H3,(H,28,34)(H,29,35)/b31-30+
InChIKeyRRNCDNINGDQJGK-NVQSTNCTSA-N
MW513.51 g/mol
LogP5.88
Rot. Bonds8

About 4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide

4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide (PubChem CID 137304865) has the molecular formula C27H23N5O6 and a molecular weight of 513.51 g/mol. Its IUPAC name is 4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
PubChem CID137304865
Molecular FormulaC27H23N5O6
Molecular Weight513.51 g/mol
Exact Mass513.16
IUPAC Name4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
SMILESCCNC(=O)c1ccc(OC)c(/N=N/c2c(O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc3ccccc23)c1
InChIInChI=1S/C27H23N5O6/c1-3-28-26(34)17-11-12-23(38-2)22(14-17)30-31-24-20-10-5-4-7-16(20)13-21(25(24)33)27(35)29-18-8-6-9-19(15-18)32(36)37/h4-15,33H,3H2,1-2H3,(H,28,34)(H,29,35)/b31-30+
InChIKeyRRNCDNINGDQJGK-NVQSTNCTSA-N
XLogP5.88
TPSA155.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 55.88
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
3-hydroxy-4-[[2-methoxy-4-(methylcarbamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137293433
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
3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide
CID 137293437
4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137293468
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
3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide
CID 135843479
3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide
CID 135843478
3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid
CID 136863286
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136706044

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide?
The IUPAC name of 4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide (CID 137304865) is 4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide.
What is the SMILES notation for 4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide?
The canonical SMILES for 4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide is CCNC(=O)c1ccc(OC)c(/N=N/c2c(O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc3ccccc23)c1.
What is the InChIKey of 4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide?
The InChIKey is RRNCDNINGDQJGK-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H23N5O6/c1-3-28-26(34)17-11-12-23(38-2)22(14-17)30-31-24-20-10-5-4-7-16(20)13-21(25(24)33)27(35)29-18-8-6-9-19(15-18)32(36)37/h4-15,33H,3H2,1-2H3,(H,28,34)(H,29,35)/b31-30+.
What are the key properties of 4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide?
4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 137304865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).