benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate

C27H30N4O3 — CID 168793297

IUPACbenzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate
SMILESCC(C#N)(CCC(=O)CCc1ccccc1)/N=N/C(C)(C#N)CCC(=O)OCc1ccccc1
InChIInChI=1S/C27H30N4O3/c1-26(20-28,17-15-24(32)14-13-22-9-5-3-6-10-22)30-31-27(2,21-29)18-16-25(33)34-19-23-11-7-4-8-12-23/h3-12H,13-19H2,1-2H3/b31-30+
InChIKeySMIWJGLWXBHRCD-NVQSTNCTSA-N
MW458.56 g/mol
LogP5.51
Rot. Bonds13

About benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate

benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate (PubChem CID 168793297) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate.

Molecular Properties

Compound Namebenzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate
PubChem CID168793297
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Namebenzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate
SMILESCC(C#N)(CCC(=O)CCc1ccccc1)/N=N/C(C)(C#N)CCC(=O)OCc1ccccc1
InChIInChI=1S/C27H30N4O3/c1-26(20-28,17-15-24(32)14-13-22-9-5-3-6-10-22)30-31-27(2,21-29)18-16-25(33)34-19-23-11-7-4-8-12-23/h3-12H,13-19H2,1-2H3/b31-30+
InChIKeySMIWJGLWXBHRCD-NVQSTNCTSA-N
XLogP5.51
TPSA115.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
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

azane;benzyl 3-phenylpropanoate
CID 175136325
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 3-cyanopropanoate
CID 14568318
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl 3-phenylpropanoate
CID 102575732
benzyl 4-phenylbutanoate
CID 11961623
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
benzyl 4-oxoheptanoate
CID 172815327
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate
CID 132522279
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
benzyl 2-cyanoacetate
CID 560818

Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate?
The IUPAC name of benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate (CID 168793297) is benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate.
What is the SMILES notation for benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate?
The canonical SMILES for benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate is CC(C#N)(CCC(=O)CCc1ccccc1)/N=N/C(C)(C#N)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate?
The InChIKey is SMIWJGLWXBHRCD-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-26(20-28,17-15-24(32)14-13-22-9-5-3-6-10-22)30-31-27(2,21-29)18-16-25(33)34-19-23-11-7-4-8-12-23/h3-12H,13-19H2,1-2H3/b31-30+.
What are the key properties of benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate?
benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate has a molecular weight of 458.56 g/mol, XLogP of 5.51, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate is sourced from PubChem (CID 168793297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).