N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide

C42H36N6O3 — CID 2852723

IUPACN-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide
SMILESCc1ccc(/N=N/c2cc(C)ccc2NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(C)cc4/N=N/c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H36N6O3/c1-27-5-15-33(16-6-27)45-47-39-25-29(3)9-23-37(39)43-41(49)31-11-19-35(20-12-31)51-36-21-13-32(14-22-36)42(50)44-38-24-10-30(4)26-40(38)48-46-34-17-7-28(2)8-18-34/h5-26H,1-4H3,(H,43,49)(H,44,50)/b47-45+,48-46+
InChIKeyRZFKSZXHLSPBFA-MLGMXDONSA-N
MW672.79 g/mol
LogP12.05
Rot. Bonds10

About N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide

N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide (PubChem CID 2852723) has the molecular formula C42H36N6O3 and a molecular weight of 672.79 g/mol. Its IUPAC name is N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide.

Molecular Properties

Compound NameN-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide
PubChem CID2852723
Molecular FormulaC42H36N6O3
Molecular Weight672.79 g/mol
Exact Mass672.28
IUPAC NameN-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide
SMILESCc1ccc(/N=N/c2cc(C)ccc2NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(C)cc4/N=N/c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H36N6O3/c1-27-5-15-33(16-6-27)45-47-39-25-29(3)9-23-37(39)43-41(49)31-11-19-35(20-12-31)51-36-21-13-32(14-22-36)42(50)44-38-24-10-30(4)26-40(38)48-46-34-17-7-28(2)8-18-34/h5-26H,1-4H3,(H,43,49)(H,44,50)/b47-45+,48-46+
InChIKeyRZFKSZXHLSPBFA-MLGMXDONSA-N
XLogP12.05
TPSA116.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide
CID 7927272
N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide
CID 7927265
2-cyano-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]acetamide
CID 168521733
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate
CID 5134886
4-methoxy-N-(2-methoxy-5-methylphenyl)benzamide
CID 2302629
N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 7718843
N-(3-methylphenyl)-4-[4-[(3-methylphenyl)carbamoyl]phenoxy]benzamide
CID 3539312
N-(4-methoxyphenyl)-4-(4-methylphenoxy)benzamide
CID 16651033
N-(2-ethyl-5-methylphenyl)-4-methylbenzamide
CID 130461035
1-N-(2,4-dimethylphenyl)-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109043157
N-(4-fluorophenyl)-4-(4-methylphenoxy)benzamide
CID 16651045

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide?
The IUPAC name of N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide (CID 2852723) is N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide.
What is the SMILES notation for N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide?
The canonical SMILES for N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide is Cc1ccc(/N=N/c2cc(C)ccc2NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(C)cc4/N=N/c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide?
The InChIKey is RZFKSZXHLSPBFA-MLGMXDONSA-N. The full InChI is InChI=1S/C42H36N6O3/c1-27-5-15-33(16-6-27)45-47-39-25-29(3)9-23-37(39)43-41(49)31-11-19-35(20-12-31)51-36-21-13-32(14-22-36)42(50)44-38-24-10-30(4)26-40(38)48-46-34-17-7-28(2)8-18-34/h5-26H,1-4H3,(H,43,49)(H,44,50)/b47-45+,48-46+.
What are the key properties of N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide?
N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide has a molecular weight of 672.79 g/mol, XLogP of 12.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide is sourced from PubChem (CID 2852723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).