4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide

C27H23N5O6 — CID 137293468

IUPAC4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
SMILESCOc1cccc(C(=O)N(C)C)c1/N=N/c1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12
InChIInChI=1S/C27H23N5O6/c1-31(2)27(35)20-12-7-13-22(38-3)23(20)29-30-24-19-11-5-4-8-16(19)14-21(25(24)33)26(34)28-17-9-6-10-18(15-17)32(36)37/h4-15,33H,1-3H3,(H,28,34)/b30-29+
InChIKeyNCLLPKFBKUOEJJ-QVIHXGFCSA-N
MW513.51 g/mol
LogP5.83
Rot. Bonds7

About 4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide

4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide (PubChem CID 137293468) has the molecular formula C27H23N5O6 and a molecular weight of 513.51 g/mol. Its IUPAC name is 4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
PubChem CID137293468
Molecular FormulaC27H23N5O6
Molecular Weight513.51 g/mol
Exact Mass513.16
IUPAC Name4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
SMILESCOc1cccc(C(=O)N(C)C)c1/N=N/c1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12
InChIInChI=1S/C27H23N5O6/c1-31(2)27(35)20-12-7-13-22(38-3)23(20)29-30-24-19-11-5-4-8-16(19)14-21(25(24)33)26(34)28-17-9-6-10-18(15-17)32(36)37/h4-15,33H,1-3H3,(H,28,34)/b30-29+
InChIKeyNCLLPKFBKUOEJJ-QVIHXGFCSA-N
XLogP5.83
TPSA146.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 55.83
H-Bond Donors ≤ 52
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-(dimethylsulfamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304864
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
4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304865
3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304849
3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide
CID 137293437
4-[(4-benzamido-3,5-dimethoxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 177440661
3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid
CID 136863286
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
2-[(3-nitrophenyl)carbamoyl]benzoate
CID 6935895
3,5-dihydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 67849369
[2-[(3-nitrophenyl)carbamoyl]phenyl] acetate
CID 3365473

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide?
The IUPAC name of 4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide (CID 137293468) is 4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide.
What is the SMILES notation for 4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide?
The canonical SMILES for 4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide is COc1cccc(C(=O)N(C)C)c1/N=N/c1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12.
What is the InChIKey of 4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide?
The InChIKey is NCLLPKFBKUOEJJ-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H23N5O6/c1-31(2)27(35)20-12-7-13-22(38-3)23(20)29-30-24-19-11-5-4-8-16(19)14-21(25(24)33)26(34)28-17-9-6-10-18(15-17)32(36)37/h4-15,33H,1-3H3,(H,28,34)/b30-29+.
What are the key properties of 4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide?
4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 137293468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).