[5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate

C26H16Cl2N4O2 — CID 138858399

IUPAC[5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate
SMILESCc1c(C#N)c(OC(=O)c2ccc(Cl)cc2)nc(-c2ccccc2)c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C26H16Cl2N4O2/c1-16-22(15-29)25(34-26(33)18-7-9-19(27)10-8-18)30-24(17-5-3-2-4-6-17)23(16)32-31-21-13-11-20(28)12-14-21/h2-14H,1H3/b32-31+
InChIKeyCMDMIANHXBIUMZ-QNEJGDQOSA-N
MW487.35 g/mol
LogP7.87
Rot. Bonds5

About [5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate

[5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate (PubChem CID 138858399) has the molecular formula C26H16Cl2N4O2 and a molecular weight of 487.35 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate
PubChem CID138858399
Molecular FormulaC26H16Cl2N4O2
Molecular Weight487.35 g/mol
Exact Mass486.07
IUPAC Name[5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate
SMILESCc1c(C#N)c(OC(=O)c2ccc(Cl)cc2)nc(-c2ccccc2)c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C26H16Cl2N4O2/c1-16-22(15-29)25(34-26(33)18-7-9-19(27)10-8-18)30-24(17-5-3-2-4-6-17)23(16)32-31-21-13-11-20(28)12-14-21/h2-14H,1H3/b32-31+
InChIKeyCMDMIANHXBIUMZ-QNEJGDQOSA-N
XLogP7.87
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyano-4,6-dimethyl-5-phenyldiazenyl-2-pyridinyl) 4-chlorobenzoate
CID 138858303
2-chloro-5-[(4-chlorophenyl)diazenyl]-4-methyl-6-phenylpyridine-3-carbonitrile
CID 10861499
5-[(4-chlorophenyl)diazenyl]-4-methyl-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 137207284
(3-cyano-4-methyl-6-thiophen-2-yl-2-pyridinyl) 4-chlorobenzoate
CID 138858207
methyl 4-[2-amino-6-(4-chlorophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3315540
5-[(4-chlorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835864
[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 168572904
4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
CID 170908770
(3-cyano-4,6-dimethyl-2-pyridinyl) 4-methylbenzoate
CID 7573946
5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-phenylpyrimidin-2-amine
CID 13492990
methyl 5-chloro-6-cyano-2-phenylpyridine-3-carboxylate
CID 129097942
(6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate
CID 54430251

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate?
The IUPAC name of [5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate (CID 138858399) is [5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate.
What is the SMILES notation for [5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate?
The canonical SMILES for [5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate is Cc1c(C#N)c(OC(=O)c2ccc(Cl)cc2)nc(-c2ccccc2)c1/N=N/c1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate?
The InChIKey is CMDMIANHXBIUMZ-QNEJGDQOSA-N. The full InChI is InChI=1S/C26H16Cl2N4O2/c1-16-22(15-29)25(34-26(33)18-7-9-19(27)10-8-18)30-24(17-5-3-2-4-6-17)23(16)32-31-21-13-11-20(28)12-14-21/h2-14H,1H3/b32-31+.
What are the key properties of [5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate?
[5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate has a molecular weight of 487.35 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)diazenyl]-3-cyano-4-methyl-6-phenyl-2-pyridinyl] 4-chlorobenzoate is sourced from PubChem (CID 138858399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).